From b75a846039df81b6153362ad33bc7b750d0296fb Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 25 Jan 2018 16:26:26 -0500 Subject: [PATCH 001/111] Failure to generate reaction pairs in a family now no longer raises an error allows pair generation to fall back to the less precise Reaction.generatePairs method --- rmgpy/data/kinetics/family.py | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/rmgpy/data/kinetics/family.py b/rmgpy/data/kinetics/family.py index 09fbc1d173..57dc45e5a7 100644 --- a/rmgpy/data/kinetics/family.py +++ b/rmgpy/data/kinetics/family.py @@ -1836,7 +1836,8 @@ def getReactionPairs(self, reaction): error = True if error: - raise ReactionPairsError('Unable to determine reaction pairs for {0!s} reaction {1!s}.'.format(self.label, reaction)) + logging.debug('Preset mapping missing for determining reaction pairs for family {0!s}, falling back to Reaction.generatePairs'.format(self.label)) + return [] else: return pairs From 4472de6fd0e4e9ed4c4a38e0afb02ba374dc4ec7 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Mon, 12 Feb 2018 16:33:34 -0500 Subject: [PATCH 002/111] Add Python script to check important dependencies Chose to use Python instead of Bash to make it easier to check via importing, since only one of the dependencies was available through the command line. --- check_dependencies.py | 96 +++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 96 insertions(+) create mode 100644 check_dependencies.py diff --git a/check_dependencies.py b/check_dependencies.py new file mode 100644 index 0000000000..28941bac6c --- /dev/null +++ b/check_dependencies.py @@ -0,0 +1,96 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- + +""" +This script checks for the major dependencies that RMG-Py requires. +""" + +import re +import subprocess + +missing = False + +print '\nChecking vital dependencies...\n' +print '{0:<15}{1:<15}{2}'.format('Package', 'Version', 'Location') + +# Check for symmetry +try: + result = subprocess.check_output('symmetry -h', stderr=subprocess.STDOUT, shell=True) +except subprocess.CalledProcessError: + print '{0:<30}{1}'.format('symmetry', 'Not found. Please install in order to use QM.') + missing = True +else: + match = re.search(r'\$Revision: (\S*) \$', result) + version = match.group(1) + location = subprocess.check_output('which symmetry', shell=True) + + print '{0:<15}{1:<15}{2}'.format('symmetry', version, location.strip()) + +# Check for RDKit +try: + import rdkit + from rdkit import Chem +except ImportError: + print '{0:<30}{1}'.format('RDKit', 'Not found. Please install RDKit version 2015.03.1 or later with InChI support.') + missing = True +else: + try: + version = rdkit.__version__ + except AttributeError: + version = False + location = rdkit.__file__ + inchi = Chem.inchi.INCHI_AVAILABLE + + if version: + print '{0:<15}{1:<15}{2}'.format('RDKit', version, location) + if not inchi: + print 'RDKit installed without InChI Support. Please install with InChI.' + missing = True + else: + print 'RDKit version out of date, please install RDKit version 2015.03.1 or later with InChI support.' + missing = True + +# Check for OpenBabel +try: + import openbabel +except ImportError: + print '{0:<30}{1}'.format('OpenBabel', 'Not found. Necessary for SMILES/InChI functionality for nitrogen compounds.') + missing = True +else: + location = openbabel.__file__ + print '{0:<30}{1}'.format('OpenBabel', location) + +# Check for lpsolve +try: + import lpsolve55 +except ImportError: + print '{0:<30}{1}'.format('lpsolve55', 'Not found. Necessary for generating Clar structures for aromatic species.') + missing = True +else: + location = lpsolve55.__file__ + print '{0:<30}{1}'.format('lpsolve55', location) + +# Check for pyrdl +try: + import py_rdl +except ImportError: + print '{0:<30}{1}'.format('pyrdl', 'Not found. Necessary for ring perception algorithms.') + missing = True +else: + location = py_rdl.__file__ + print '{0:<30}{1}'.format('pyrdl', location) + +if missing: + print """ +There are missing dependencies as listed above. Please install them before proceeding. + +Using Anaconda, these dependencies can be installed from the RMG channel as follows: + + conda install -c rmg + +Be sure to activate your conda environment (rmg_env by default) before installing. +""" +else: + print """ +Everything was found :) +""" From d8912a5f40286896513778c49ea4475d23f57aab Mon Sep 17 00:00:00 2001 From: Max Liu Date: Mon, 12 Feb 2018 17:09:43 -0500 Subject: [PATCH 003/111] Replace QM target in Makefile The QM target was not doing anything besides checking dependencies. This renames the target to `check` and runs the check_dependencies script to verify vital dependencies. As a result, the noQM target was removed. --- Makefile | 28 +++++++--------------------- 1 file changed, 7 insertions(+), 21 deletions(-) diff --git a/Makefile b/Makefile index 3323593c68..fa06c4f944 100644 --- a/Makefile +++ b/Makefile @@ -6,13 +6,10 @@ DASPK=$(shell python -c 'import pydas.daspk; print pydas.daspk.__file__') DASSL=$(shell python -c 'import pydas.dassl; print pydas.dassl.__file__') -RDKIT_VERSION=$(shell python -c 'import rdkit; print rdkit.__version__') -.PHONY : all minimal main solver cantherm clean decython documentation QM mopac_travis +.PHONY : all minimal main solver check cantherm clean decython documentation mopac_travis -all: main solver QM - -noQM: main solver +all: main solver check minimal: python setup.py build_ext minimal --build-lib . --build-temp build --pyrex-c-in-temp @@ -39,19 +36,8 @@ endif cantherm: python setup.py build_ext cantherm --build-lib . --build-temp build --pyrex-c-in-temp -QM: - @ echo "Checking if you have symmetry..." - @ echo "symmetry -h" - @ echo "Checking you have rdkit..." - @ python -c 'import rdkit; print rdkit.__file__' - @ echo "Checking rdkit version..." -ifneq ($(RDKIT_VERSION),) - @ echo "Found rdkit version $(RDKIT_VERSION)" -else - $(error RDKit version out of date, please install RDKit version 2015.03.1 or later with InChI support); -endif - @ echo "Checking rdkit has InChI support..." - @ python -c 'from rdkit import Chem; assert Chem.inchi.INCHI_AVAILABLE, "RDKit installed without InChI Support. Please install with InChI."' +check: + @ python check_dependencies.py documentation: $(MAKE) -C documentation html @@ -112,13 +98,13 @@ endif test-database: nosetests -v -d testing/databaseTest.py -eg0: noQM +eg0: all mkdir -p testing/eg0 rm -rf testing/eg0/* cp examples/rmg/superminimal/input.py testing/eg0/input.py @ echo "Running eg0: superminimal (H2 oxidation) example" python rmg.py testing/eg0/input.py -eg1: noQM +eg1: all mkdir -p testing/eg1 rm -rf testing/eg1/* cp examples/rmg/minimal/input.py testing/eg1/input.py @@ -168,7 +154,7 @@ eg7: all @ echo "Running eg7: gri_mech_rxn_lib example" python rmg.py testing/eg7/input.py -scoop: noQM +scoop: all mkdir -p testing/scoop rm -rf testing/scoop/* cp examples/rmg/minimal/input.py testing/scoop/input.py From cec9ce2715f8fef90d2ccbb66e29a1915b7204ec Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Tue, 13 Feb 2018 15:28:49 -0500 Subject: [PATCH 004/111] Remove duplicate simulation script Delete simulate.py in scripts, because it has exactly the same functionality as sensitivity.py. Also rename sensitivity.py to simulate.py in scripts and in tools and update all references in other RMG files. --- rmgpy/rmg/main.py | 4 +- .../tools/data/{sens => sim}/liquid/chem.inp | 0 .../tools/data/{sens => sim}/liquid/input.py | 0 .../liquid/species_dictionary.txt | 0 .../tools/data/{sens => sim}/simple/chem.inp | 0 .../tools/data/{sens => sim}/simple/input.py | 0 .../simple/species_dictionary.txt | 0 rmgpy/tools/{sensitivity.py => simulate.py} | 8 +- .../{testSensitivity.py => simulateTest.py} | 12 +-- rmgpy/tools/uncertainty.py | 4 +- scripts/sensitivity.py | 75 ------------------- scripts/simulate.py | 22 +++--- setup.py | 2 +- 13 files changed, 24 insertions(+), 103 deletions(-) rename rmgpy/tools/data/{sens => sim}/liquid/chem.inp (100%) rename rmgpy/tools/data/{sens => sim}/liquid/input.py (100%) rename rmgpy/tools/data/{sens => sim}/liquid/species_dictionary.txt (100%) rename rmgpy/tools/data/{sens => sim}/simple/chem.inp (100%) rename rmgpy/tools/data/{sens => sim}/simple/input.py (100%) rename rmgpy/tools/data/{sens => sim}/simple/species_dictionary.txt (100%) rename rmgpy/tools/{sensitivity.py => simulate.py} (95%) rename rmgpy/tools/{testSensitivity.py => simulateTest.py} (92%) delete mode 100644 scripts/sensitivity.py diff --git a/rmgpy/rmg/main.py b/rmgpy/rmg/main.py index f23b796164..e91afcca06 100644 --- a/rmgpy/rmg/main.py +++ b/rmgpy/rmg/main.py @@ -70,7 +70,7 @@ from rmgpy.qm.main import QMDatabaseWriter from rmgpy.stats import ExecutionStatsWriter from rmgpy.thermo.thermoengine import submit -from rmgpy.tools.sensitivity import plotSensitivity +from rmgpy.tools.simulate import plot_sensitivity from cantera import ck2cti ################################################################################ @@ -785,7 +785,7 @@ def execute(self, **kwargs): simulatorSettings = self.simulatorSettingsList[-1], ) - plotSensitivity(self.outputDirectory, index, reactionSystem.sensitiveSpecies) + plot_sensitivity(self.outputDirectory, index, reactionSystem.sensitiveSpecies) # generate Cantera files chem.cti & chem_annotated.cti in a designated `cantera` output folder try: diff --git a/rmgpy/tools/data/sens/liquid/chem.inp b/rmgpy/tools/data/sim/liquid/chem.inp similarity index 100% rename from rmgpy/tools/data/sens/liquid/chem.inp rename to rmgpy/tools/data/sim/liquid/chem.inp diff --git a/rmgpy/tools/data/sens/liquid/input.py b/rmgpy/tools/data/sim/liquid/input.py similarity index 100% rename from rmgpy/tools/data/sens/liquid/input.py rename to rmgpy/tools/data/sim/liquid/input.py diff --git a/rmgpy/tools/data/sens/liquid/species_dictionary.txt b/rmgpy/tools/data/sim/liquid/species_dictionary.txt similarity index 100% rename from rmgpy/tools/data/sens/liquid/species_dictionary.txt rename to rmgpy/tools/data/sim/liquid/species_dictionary.txt diff --git a/rmgpy/tools/data/sens/simple/chem.inp b/rmgpy/tools/data/sim/simple/chem.inp similarity index 100% rename from rmgpy/tools/data/sens/simple/chem.inp rename to rmgpy/tools/data/sim/simple/chem.inp diff --git a/rmgpy/tools/data/sens/simple/input.py b/rmgpy/tools/data/sim/simple/input.py similarity index 100% rename from rmgpy/tools/data/sens/simple/input.py rename to rmgpy/tools/data/sim/simple/input.py diff --git a/rmgpy/tools/data/sens/simple/species_dictionary.txt b/rmgpy/tools/data/sim/simple/species_dictionary.txt similarity index 100% rename from rmgpy/tools/data/sens/simple/species_dictionary.txt rename to rmgpy/tools/data/sim/simple/species_dictionary.txt diff --git a/rmgpy/tools/sensitivity.py b/rmgpy/tools/simulate.py similarity index 95% rename from rmgpy/tools/sensitivity.py rename to rmgpy/tools/simulate.py index ce5a6c7869..7a73cb6efe 100644 --- a/rmgpy/tools/sensitivity.py +++ b/rmgpy/tools/simulate.py @@ -40,7 +40,7 @@ from rmgpy.solver.liquid import LiquidReactor from rmgpy.kinetics.diffusionLimited import diffusionLimiter -def plotSensitivity(outputDirectory, reactionSystemIndex, sensitiveSpeciesList, number=10, fileformat='.png'): +def plot_sensitivity(outputDirectory, reactionSystemIndex, sensitiveSpeciesList, number=10, fileformat='.png'): """ A function for plotting the top reaction thermo sensitivities (the number is inputted as the variable `number`) in bar plot format. @@ -137,9 +137,9 @@ def simulate(rmg, diffusionLimited=True): ) if reactionSystem.sensitiveSpecies: - plotSensitivity(rmg.outputDirectory, index, reactionSystem.sensitiveSpecies) + plot_sensitivity(rmg.outputDirectory, index, reactionSystem.sensitiveSpecies) -def runSensitivity(inputFile, chemkinFile, dictFile, diffusionLimited=True): +def run_simulation(inputFile, chemkinFile, dictFile, diffusionLimited=True): """ Runs a standalone simulation of RMG. Runs sensitivity analysis if sensitive species are given. diffusionLimited=True implies that if it is a liquid reactor diffusion limitations will be enforced @@ -149,7 +149,7 @@ def runSensitivity(inputFile, chemkinFile, dictFile, diffusionLimited=True): rmg = loadRMGJob(inputFile, chemkinFile, dictFile, generateImages=False) start_time = time() - # conduct sensitivity simulation + # conduct simulation simulate(rmg,diffusionLimited) end_time = time() time_taken = end_time - start_time diff --git a/rmgpy/tools/testSensitivity.py b/rmgpy/tools/simulateTest.py similarity index 92% rename from rmgpy/tools/testSensitivity.py rename to rmgpy/tools/simulateTest.py index 7db8dbbf38..d43c535931 100644 --- a/rmgpy/tools/testSensitivity.py +++ b/rmgpy/tools/simulateTest.py @@ -33,19 +33,19 @@ import os.path import shutil -from rmgpy.tools.sensitivity import runSensitivity +from rmgpy.tools.simulate import run_simulation import rmgpy -class SensitivityTest(unittest.TestCase): +class SimulateTest(unittest.TestCase): def test_minimal(self): - folder = os.path.join(os.path.dirname(rmgpy.__file__), 'tools/data/sens/simple') + folder = os.path.join(os.path.dirname(rmgpy.__file__), 'tools/data/sim/simple') inputFile = os.path.join(folder, 'input.py') chemkinFile = os.path.join(folder, 'chem.inp') dictFile = os.path.join(folder, 'species_dictionary.txt') - runSensitivity(inputFile, chemkinFile, dictFile) + run_simulation(inputFile, chemkinFile, dictFile) simfile = os.path.join(folder, 'solver', 'simulation_1_13.csv') sensfile = os.path.join(folder, 'solver', 'sensitivity_1_SPC_1.csv') @@ -56,13 +56,13 @@ def test_minimal(self): shutil.rmtree(os.path.join(folder, 'solver')) def test_liquid(self): - folder = os.path.join(os.path.dirname(rmgpy.__file__), 'tools/data/sens/liquid') + folder = os.path.join(os.path.dirname(rmgpy.__file__), 'tools/data/sim/liquid') inputFile = os.path.join(folder, 'input.py') chemkinFile = os.path.join(folder, 'chem.inp') dictFile = os.path.join(folder, 'species_dictionary.txt') - runSensitivity(inputFile, chemkinFile, dictFile, diffusionLimited=False) + run_simulation(inputFile, chemkinFile, dictFile, diffusionLimited=False) simfile = os.path.join(folder, 'solver', 'simulation_1_28.csv') sensfile = os.path.join(folder, 'solver', 'sensitivity_1_SPC_1.csv') diff --git a/rmgpy/tools/uncertainty.py b/rmgpy/tools/uncertainty.py index 11c0887983..a7d583057a 100644 --- a/rmgpy/tools/uncertainty.py +++ b/rmgpy/tools/uncertainty.py @@ -586,7 +586,7 @@ def sensitivityAnalysis(self, initialMoleFractions, sensitiveSpecies, T, P, term from rmgpy.solver import SimpleReactor, TerminationTime from rmgpy.quantity import Quantity - from rmgpy.tools.sensitivity import plotSensitivity + from rmgpy.tools.simulate import plot_sensitivity from rmgpy.rmg.listener import SimulationProfileWriter, SimulationProfilePlotter from rmgpy.rmg.settings import ModelSettings, SimulatorSettings T = Quantity(T) @@ -629,7 +629,7 @@ def sensitivityAnalysis(self, initialMoleFractions, sensitiveSpecies, T, P, term ) - plotSensitivity(self.outputDirectory, reactionSystemIndex, reactionSystem.sensitiveSpecies, number=number, fileformat=fileformat) + plot_sensitivity(self.outputDirectory, reactionSystemIndex, reactionSystem.sensitiveSpecies, number=number, fileformat=fileformat) def localAnalysis(self, sensitiveSpecies, correlated=False, number=10, fileformat='.png'): """ diff --git a/scripts/sensitivity.py b/scripts/sensitivity.py deleted file mode 100644 index 3d8421c8bb..0000000000 --- a/scripts/sensitivity.py +++ /dev/null @@ -1,75 +0,0 @@ -#!/usr/bin/env python -# -*- coding: utf-8 -*- - -############################################################################### -# # -# RMG - Reaction Mechanism Generator # -# # -# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # -# Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # -# # -# Permission is hereby granted, free of charge, to any person obtaining a # -# copy of this software and associated documentation files (the 'Software'), # -# to deal in the Software without restriction, including without limitation # -# the rights to use, copy, modify, merge, publish, distribute, sublicense, # -# and/or sell copies of the Software, and to permit persons to whom the # -# Software is furnished to do so, subject to the following conditions: # -# # -# The above copyright notice and this permission notice shall be included in # -# all copies or substantial portions of the Software. # -# # -# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR # -# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, # -# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE # -# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER # -# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING # -# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER # -# DEALINGS IN THE SOFTWARE. # -# # -############################################################################### - -""" -This script runs stand-alone sensitivity analysis on an RMG job. -""" - -import os.path -import argparse - -from rmgpy.tools.sensitivity import runSensitivity - -################################################################################ - -def parse_arguments(): - - parser = argparse.ArgumentParser() - parser.add_argument('input', metavar='INPUT', type=str, nargs=1, - help='RMG input file') - parser.add_argument('chemkin', metavar='CHEMKIN', type=str, nargs=1, - help='Chemkin file') - parser.add_argument('dictionary', metavar='DICTIONARY', type=str, nargs=1, - help='RMG dictionary file') - parser.add_argument('--no-dlim', dest='dlim', action='store_false', - help='Turn off diffusion-limited rates for LiquidReactor') - args = parser.parse_args() - - inputFile = os.path.abspath(args.input[0]) - chemkinFile = os.path.abspath(args.chemkin[0]) - dictFile = os.path.abspath(args.dictionary[0]) - dflag = args.dlim - - return inputFile, chemkinFile, dictFile, dflag - -def main(): - # This might not work anymore because functions were modified for use with webserver - - inputFile, chemkinFile, dictFile, dflag = parse_arguments() - - runSensitivity(inputFile, chemkinFile, dictFile, dflag) - -################################################################################ - -if __name__ == '__main__': - main() - - - \ No newline at end of file diff --git a/scripts/simulate.py b/scripts/simulate.py index f8705ae22c..64fc0a0402 100644 --- a/scripts/simulate.py +++ b/scripts/simulate.py @@ -29,14 +29,14 @@ ############################################################################### """ -This script runs stand-alone simulation on an RMG job. This is effectively the -same script as sensitivity.py +This script runs a stand-alone simulation (including sensitivity analysis if +specified in the input file) on an RMG job. """ import os.path import argparse -from rmgpy.tools.sensitivity import runSensitivity +from rmgpy.tools.simulate import run_simulation ################################################################################ @@ -49,27 +49,23 @@ def parse_arguments(): help='Chemkin file') parser.add_argument('dictionary', metavar='DICTIONARY', type=str, nargs=1, help='RMG dictionary file') + parser.add_argument('--no-dlim', dest='dlim', action='store_false', + help='Turn off diffusion-limited rates for LiquidReactor') args = parser.parse_args() inputFile = os.path.abspath(args.input[0]) chemkinFile = os.path.abspath(args.chemkin[0]) dictFile = os.path.abspath(args.dictionary[0]) + dflag = args.dlim - return inputFile, chemkinFile, dictFile + return inputFile, chemkinFile, dictFile, dflag def main(): - # This might not work anymore because functions were modified for use with webserver + inputFile, chemkinFile, dictFile, dflag = parse_arguments() - inputFile, chemkinFile, dictFile = parse_arguments() - - runSensitivity(inputFile, chemkinFile, dictFile) + run_simulation(inputFile, chemkinFile, dictFile, dflag) ################################################################################ - if __name__ == '__main__': main() - - - - \ No newline at end of file diff --git a/setup.py b/setup.py index 75df912420..3f4956c743 100644 --- a/setup.py +++ b/setup.py @@ -186,7 +186,7 @@ def getCanthermExtensionModules(): ext_modules.append(module) scripts=['cantherm.py', 'rmg.py', 'scripts/diffModels.py', 'scripts/generateFluxDiagram.py', - 'scripts/generateReactions.py', 'scripts/mergeModels.py','scripts/sensitivity.py', 'scripts/thermoEstimator.py', + 'scripts/generateReactions.py', 'scripts/mergeModels.py','scripts/simulate.py', 'scripts/thermoEstimator.py', 'testing/databaseTest.py'] modules = [] From 58f491d7f03ac361f6e9f9d191eb53a6698fccb5 Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Tue, 13 Feb 2018 15:40:08 -0500 Subject: [PATCH 005/111] Add missing scripts in setup.py --- setup.py | 15 +++++++++++++-- 1 file changed, 13 insertions(+), 2 deletions(-) diff --git a/setup.py b/setup.py index 3f4956c743..bddbb75ea7 100644 --- a/setup.py +++ b/setup.py @@ -185,8 +185,19 @@ def getCanthermExtensionModules(): if os.path.splitext(source)[1] == '.pyx': ext_modules.append(module) -scripts=['cantherm.py', 'rmg.py', 'scripts/diffModels.py', 'scripts/generateFluxDiagram.py', - 'scripts/generateReactions.py', 'scripts/mergeModels.py','scripts/simulate.py', 'scripts/thermoEstimator.py', +scripts=['cantherm.py', + 'rmg.py', + 'scripts/checkModels.py', + 'scripts/convertFAME.py', + 'scripts/diffModels.py', + 'scripts/generateChemkinHTML.py', + 'scripts/generateFluxDiagram.py', + 'scripts/generateReactions.py', + 'scripts/machineWriteDatabase.py', + 'scripts/mergeModels.py', + 'scripts/simulate.py', + 'scripts/standardizeModelSpeciesNames.py', + 'scripts/thermoEstimator.py', 'testing/databaseTest.py'] modules = [] From 9c7d1834a868409c143a3f733ee35f00e55cb484 Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Tue, 13 Feb 2018 15:49:04 -0500 Subject: [PATCH 006/111] Always plot simulation profiles when running simulate.py The whole point of using simulate.py is to check the simulation profiles, so it shouldn't be necessary to manually turn on the profile plotting in the input file. This is also useful if one is running a long job and forgets to turn on saveSimulationProfiles. --- rmgpy/tools/simulate.py | 11 +++++------ 1 file changed, 5 insertions(+), 6 deletions(-) diff --git a/rmgpy/tools/simulate.py b/rmgpy/tools/simulate.py index 7a73cb6efe..b4b46f511d 100644 --- a/rmgpy/tools/simulate.py +++ b/rmgpy/tools/simulate.py @@ -93,12 +93,11 @@ def simulate(rmg, diffusionLimited=True): else: logging.info('Conducting simulation of reaction system %s...' % (index+1)) - - if rmg.saveSimulationProfiles: - reactionSystem.attach(SimulationProfileWriter( - rmg.outputDirectory, index, rmg.reactionModel.core.species)) - reactionSystem.attach(SimulationProfilePlotter( - rmg.outputDirectory, index, rmg.reactionModel.core.species)) + + reactionSystem.attach(SimulationProfileWriter( + rmg.outputDirectory, index, rmg.reactionModel.core.species)) + reactionSystem.attach(SimulationProfilePlotter( + rmg.outputDirectory, index, rmg.reactionModel.core.species)) sensWorksheet = [] for spec in reactionSystem.sensitiveSpecies: From e32da33dd628c9386ffeffdf2e439a316c60387c Mon Sep 17 00:00:00 2001 From: Mark Goldman Date: Wed, 9 Aug 2017 16:50:26 -0400 Subject: [PATCH 007/111] print species dictionary with cantherm job prints the species dictionary for every species given with a thermo() function in cantherm. --- documentation/source/users/cantherm/output.rst | 8 ++++++++ rmgpy/cantherm/thermo.py | 11 +++++++++-- 2 files changed, 17 insertions(+), 2 deletions(-) diff --git a/documentation/source/users/cantherm/output.rst b/documentation/source/users/cantherm/output.rst index a3f585c9b1..7876cf273e 100644 --- a/documentation/source/users/cantherm/output.rst +++ b/documentation/source/users/cantherm/output.rst @@ -57,3 +57,11 @@ something unexpected has occurred. The ``examples/cantherm`` directory contains both CanTherm input files and the resulting output files. + +Species Dictionary +================== + +Any species that had the ``thermo()`` method called and had the structure defined in the cantherm +input file will also have an RMG style adjacency list representation in ``species_dictionary.txt``. +This allows the user to input the corresponding thermo and kinetics into RMG in various ways +described in the RMG user guide. \ No newline at end of file diff --git a/rmgpy/cantherm/thermo.py b/rmgpy/cantherm/thermo.py index 1768322b10..1d8e00f3c0 100644 --- a/rmgpy/cantherm/thermo.py +++ b/rmgpy/cantherm/thermo.py @@ -164,7 +164,7 @@ def save(self, outputFile): f.write('{0}\n\n'.format(prettify(string))) f.close() - + # write chemkin file f = open(os.path.join(os.path.dirname(outputFile), 'chem.inp'), 'a') if isinstance(species, Species): if species.molecule and isinstance(species.molecule[0], Molecule): @@ -179,7 +179,14 @@ def save(self, outputFile): string = writeThermoEntry(species, elementCounts=elementCounts, verbose=False) f.write('{0}\n'.format(string)) f.close() - + + # write species dictionary + f = open(os.path.join(os.path.dirname(outputFile), 'species_dictionary.txt'), 'a') + if isinstance(species, Species): + if species.molecule and isinstance(species.molecule[0], Molecule): + f.write(species.molecule[0].toAdjacencyList(removeH=False,label=species.label)) + f.write('\n') + f.close() def plot(self, outputDirectory): """ From b52f0ef93e82081a71f37542466e7603805f9cc6 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 24 Aug 2017 17:10:57 -0400 Subject: [PATCH 008/111] Add new documentation for input file --- documentation/source/users/rmg/input.rst | 311 +++++++++++++++-------- 1 file changed, 204 insertions(+), 107 deletions(-) diff --git a/documentation/source/users/rmg/input.rst b/documentation/source/users/rmg/input.rst index 50de5173a4..99e69314d3 100644 --- a/documentation/source/users/rmg/input.rst +++ b/documentation/source/users/rmg/input.rst @@ -7,15 +7,15 @@ Creating Input Files The syntax and parameters within an RMG input file are explained below. We recommend trying to build your first input file while referencing one of the -:ref:`Example Input Files`. Alternatively, you can use our web form found +:ref:`Example Input Files`. Alternatively, you can use our web form found at http://rmg.mit.edu/input to assist in creating an input file. Syntax ====== -The format of RMG-Py :file:`input.py` is based on Python syntax. +The format of RMG-Py :file:`input.py` is based on Python syntax. -Each section is made up of one or more function calls, where parameters are +Each section is made up of one or more function calls, where parameters are specified as text strings, numbers, or objects. Text strings must be wrapped in either single or double quotes. @@ -35,7 +35,7 @@ you may specify the thermodynamic properties of species in the ThermoLibrary. When a species is specified in the ThermoLibrary, RMG will automatically use those thermodynamic properties instead of generating them from Benson's formulas. Multiple libraries may be created, if so desired. -The order in which the thermo libraries are specified is important: +The order in which the thermo libraries are specified is important: If a species appears in multiple thermo libraries, the first instance will be used. @@ -51,16 +51,16 @@ by Benson's method. For example, if you wish to use the GRI-Mech 3.0 mechanism [GRIMech3.0]_ as a ThermoLibrary in your model, the syntax will be:: thermoLibraries = ['primaryThermoLibrary','GRI-Mech3.0'] - + .. [GRIMech3.0] Gregory P. Smith, David M. Golden, Michael Frenklach, Nigel W. Moriarty, Boris Eiteneer, Mikhail Goldenberg, C. Thomas Bowman, Ronald K. Hanson, Soonho Song, William C. Gardiner, Jr., Vitali V. Lissianski, and Zhiwei Qin http://www.me.berkeley.edu/gri_mech/ -This library is located in the +This library is located in the :file:`$RMG/RMG-database/input/thermo/libraries` directory. All "Locations" for the ThermoLibrary field must be with respect to the :file:`$RMG/RMG-database/input/thermo/libraries` directory. .. note:: - Checks during the initialization are maid to avoid users to use "liquid thermo librairies" in gas phase simulations or to use + Checks during the initialization are maid to avoid users to use "liquid thermo librairies" in gas phase simulations or to use "liquid phase libraries" obtained in another solvent that the one defined in the input file in liquid phase simulations. .. _reactionlibraries: @@ -69,18 +69,18 @@ Reaction Libraries ------------------ The next section of the :file:`input.py` file specifies which, if any, Reaction Libraries should be used. When a reaction library is specified, RMG will first -use the reaction library to generate all the relevant reactions for the species -in the core before going through the reaction templates. Unlike the Seed Mechanism, -reactions present in a Reaction Library will not be included in the core automatically -from the start. - -You can specify your own reaction library in the location section. -In the following example, the user has created -a reaction library with a few additional reactions specific to n-butane, and these reactions +use the reaction library to generate all the relevant reactions for the species +in the core before going through the reaction templates. Unlike the Seed Mechanism, +reactions present in a Reaction Library will not be included in the core automatically +from the start. + +You can specify your own reaction library in the location section. +In the following example, the user has created +a reaction library with a few additional reactions specific to n-butane, and these reactions are to be used in addition to the Glarborg C3 library:: reactionLibraries = [('Glarborg/C3',False)], - + The keyword False/True permits user to append all unused reactions (= kept in the edge) from this library to the chemkin file. True means those reactions will be appended. Using just the string inputs would lead to a default value of `False`. In the previous example, this would look like:: @@ -94,8 +94,8 @@ Because the units for the Arrhenius parameters are given in each mechanism, the different mechanisms can have different units. .. note:: - While using a Reaction Library the user must be careful enough to provide - all instances of a particular reaction in the library file, as RMG will + While using a Reaction Library the user must be careful enough to provide + all instances of a particular reaction in the library file, as RMG will ignore all reactions generated by its templates. For example, suppose you supply the Reaction Library with butyl_1 --> butyl_2. Although RMG would find two unique instances of this reaction (via a three- and four-member cyclic Transition State), @@ -103,13 +103,13 @@ given in each mechanism, the different mechanisms can have different units. RMG will not handle irreversible reactions correctly, if supplied in a Reaction Library. - + .. _seedmechanism: Seed Mechanisms --------------- -The next section of the :file:`input.py` file specifies which, if any, +The next section of the :file:`input.py` file specifies which, if any, Seed Mechanisms should be used. If a seed mechanism is passed to RMG, every species and reaction present in the seed mechanism will be placed into the core, in addition to the species that are listed in the :ref:`species` section. @@ -122,14 +122,14 @@ seed mechanism in the location section. Please note that the oxidation library should not be used for pyrolysis models. The syntax for the seed mechanisms is similar to that of the primary reaction libraries. :: - seedMechanisms = ['GRI-Mech3.0'] + seedMechanisms = ['GRI-Mech3.0'] The seed mechanisms are stored in :file:`RMG-database/input/kinetics/libraries/` -As the units for the Arrhenius parameters are given in each mechanism, -different mechanisms can have different units. Additionally, if the same -reaction occurs more than once in the combined mechanism, +As the units for the Arrhenius parameters are given in each mechanism, +different mechanisms can have different units. Additionally, if the same +reaction occurs more than once in the combined mechanism, the instance of it from the first mechanism in which it appears is the one that gets used. @@ -137,28 +137,28 @@ the one that gets used. Kinetics Depositories --------------------- -:: +:: kineticsDepositories = ['training'] - - + + .. _kineticsfamilies: Kinetics Families ----------------- -In this section users can specify the particular reaction families that they wish to use to generate their model. for example you can use only :file:`Intra_RH_Add_Endocyclic` family to build the model by:: +In this section users can specify the particular reaction families that they wish to use to generate their model. for example you can use only :file:`Intra_RH_Add_Endocyclic` family to build the model by:: kineticsFamilies = ['Intra_RH_Add_Endocyclic'] - + Otherwise, by typing 'default' (and excluding the brackets that are shown in the example above), RMG will use recommended reaction families to generate the mechanism. The recommended reaction families can be found in :file:`RMG-database/input/families/recommended.py`. - + Kinetics Estimator ------------------ -The last section is specifying that RMG is estimating kinetics of reactions from rate rules. For more details on how kinetic estimations is working check :ref:`Kinetics Estimation `:: +The last section is specifying that RMG is estimating kinetics of reactions from rate rules. For more details on how kinetic estimations is working check :ref:`Kinetics Estimation `:: kineticsEstimator = 'rate rules' - + The following is an example of a database block, based on above chosen libraries and options:: @@ -166,7 +166,7 @@ The following is an example of a database block, based on above chosen libraries thermoLibraries = ['primaryThermoLibrary', 'GRI-Mech3.0'], reactionLibraries = [('Glarborg/C3',False)], seedMechanisms = ['GRI-Mech3.0'], - kineticsDepositories = ['training'], + kineticsDepositories = ['training'], kineticsFamilies = 'defult', kineticsEstimator = 'rate rules', ) @@ -176,15 +176,15 @@ The following is an example of a database block, based on above chosen libraries List of species =============== -Species to be included in the core at the start of your RMG job are defined in the species block. +Species to be included in the core at the start of your RMG job are defined in the species block. The label, reactive or inert, and structure of each reactant must be specified. -The label field will be used throughout your mechanism to identify the species. -Inert species in the model can be defined by setting reactive to be ``False``. Reaction -families will no longer be applied to these species, but reactions of the inert from libraries -and seed mechanisms will still be considered. For all other species the reactive status must -be set as ``True``. The structure of the species can be defined using either by using SMILES or -:ref:`adjacencyList `. +The label field will be used throughout your mechanism to identify the species. +Inert species in the model can be defined by setting reactive to be ``False``. Reaction +families will no longer be applied to these species, but reactions of the inert from libraries +and seed mechanisms will still be considered. For all other species the reactive status must +be set as ``True``. The structure of the species can be defined using either by using SMILES or +:ref:`adjacencyList `. The following is an example of a typical species item, based on methane using SMILE or adjacency list to define the structure:: @@ -193,7 +193,7 @@ The following is an example of a typical species item, based on methane using SM reactive=True, structure=SMILES("C"), ) - + species( label='CH4', reactive=True, @@ -210,8 +210,8 @@ Reaction System =============== Every reaction system we want the model to be generated at must be defined individually. -Currently, RMG can only model constant temperature and pressure systems. Future versions -will allow for variable temperature and pressure. To define a reaction system we need to +Currently, RMG can only model constant temperature and pressure systems. Future versions +will allow for variable temperature and pressure. To define a reaction system we need to define the temperature, pressure and initial mole fractions of the reactant species. The initial mole fractions are defined using the label for the species in the species block. Every reaction system can have its termination criterion based on @@ -236,23 +236,23 @@ The following is an example of a simple reactor system:: sensitivityThreshold=0.001, ) - + Troubleshooting tip: if you are using a goal conversion rather than time, the reaction systems may reach equilibrium below the goal conversion, leading to a job that cannot converge physically. Therefore it is may be necessary to reduce the goal conversion or set a goal reaction time. -For sensitivity analysis, RMG-Py must be compiled with the DASPK solver, which is done by default but has -some dependency restrictions. (See :ref:`License Restrictions on Dependencies ` for more details.) +For sensitivity analysis, RMG-Py must be compiled with the DASPK solver, which is done by default but has +some dependency restrictions. (See :ref:`License Restrictions on Dependencies ` for more details.) The sensitivity and sensitivityThrehold are optional arguments for when the user would like to conduct sensitivity analysis with respect to the reaction rate -coefficients for the list of species given for ``sensitivity``. +coefficients for the list of species given for ``sensitivity``. -Sensitivity analysis is conducted for the list of species given for ``sensitivity`` argument in the input file. -The normalized concentration sensitivities with respect to the reaction rate coefficients dln(C_i)/dln(k_j) are saved to a csv file -with the file name ``sensitivity_1_SPC_1.csv`` with the first index value indicating the reactor system and the second naming the index of the species +Sensitivity analysis is conducted for the list of species given for ``sensitivity`` argument in the input file. +The normalized concentration sensitivities with respect to the reaction rate coefficients dln(C_i)/dln(k_j) are saved to a csv file +with the file name ``sensitivity_1_SPC_1.csv`` with the first index value indicating the reactor system and the second naming the index of the species the sensitivity analysis is conducted for. Sensitivities to thermo of individual species is also saved as semi normalized sensitivities dln(C_i)/d(G_j) where the units are given in 1/(kcal mol-1). The sensitivityThreshold is set to some value so that only -sensitivities for dln(C_i)/dln(k_j) > sensitivityThreshold or dlnC_i/d(G_j) > sensitivityThreshold are saved to this file. +sensitivities for dln(C_i)/dln(k_j) > sensitivityThreshold or dlnC_i/d(G_j) > sensitivityThreshold are saved to this file. Note that in the RMG job, after the model has been generated to completion, sensitivity analysis will be conducted in one final simulation (sensitivity is not performed in intermediate iterations of the job). @@ -262,7 +262,7 @@ in one final simulation (sensitivity is not performed in intermediate iterations Simulator Tolerances ==================== The next two lines specify the absolute and relative tolerance for the ODE solver, respectively. Common values for the absolute tolerance are 1e-15 to 1e-25. Relative tolerance is usually 1e-4 to 1e-8:: - + simulator( atol=1e-16, rtol=1e-8, @@ -279,25 +279,25 @@ are set to a default value of 1e-6 and 1e-4 respectively unless the user specifi Model Tolerances ================ -Model tolerances dictate how species get included in the model. For more information, see the theory behind how RMG builds models using the :ref:`Flux-based Algorithm `. +Model tolerances dictate how species get included in the model. For more information, see the theory behind how RMG builds models using the :ref:`Flux-based Algorithm `. For running an initial job, it is recommended to only change the ``toleranceMoveToCore`` and ``toleranceInterruptSimulation`` values to an equivalent desired value. We find that typically a value between ``0.01`` and ``0.05`` is best. If your model cannot converge within a few hours, more advanced settings such as :ref:`reaction filtering ` or :ref:`pruning ` can be turned on to speed up your simulation at a slight risk of omitting chemistry. :: - + model( toleranceMoveToCore=0.1, toleranceInterruptSimulation=0.1, ) -- ``toleranceMoveToCore`` indicates how high the edge flux ratio for a species must get to enter the core model. This tolerance is designed for controlling the accuracy of final model. +- ``toleranceMoveToCore`` indicates how high the edge flux ratio for a species must get to enter the core model. This tolerance is designed for controlling the accuracy of final model. - ``toleranceInterruptSimulation`` indicates how high the edge flux ratio must get to interrupt the simulation (before reaching the ``terminationConversion`` or ``terminationTime``). This value should be set to be equal to ``toleranceMoveToCore`` unless the advanced :ref:`pruning ` feature is desired. .. _filterReactions: Advanced Setting: Speed Up by Filtering Reactions ------------------------------------------------- -For generating models for larger molecules, RMG-Py may have trouble converging because it must find reactions on the order of -:math:`(n_{reaction\: sites})^{{n_{species}}}`. Thus it can be further sped up by pre-filtering reactions that are +For generating models for larger molecules, RMG-Py may have trouble converging because it must find reactions on the order of +:math:`(n_{reaction\: sites})^{{n_{species}}}`. Thus it can be further sped up by pre-filtering reactions that are added to the model. This modification to the algorithm does not react core species together until their concentrations are deemed high enough. It is recommended to turn on this flag when the model does not converge with normal parameter settings. See :ref:`Filtering Reactions within the Flux-based Algorithm `. for more details. :: @@ -307,7 +307,7 @@ the model does not converge with normal parameter settings. See :ref:`Filtering toleranceInterruptSimulation=0.1, filterReactions=True, ) - + **Additional parameters:** - ``filterReactions``: set to ``True`` if reaction filtering is turned on. By default it is set to False. @@ -316,7 +316,7 @@ the model does not converge with normal parameter settings. See :ref:`Filtering Advanced Setting: Speed Up by Pruning ------------------------------------- -For further speed-up, it is also possible to perform mechanism generation with pruning of “unimportant” edge species to reduce memory usage. +For further speed-up, it is also possible to perform mechanism generation with pruning of “unimportant” edge species to reduce memory usage. A typical set of parameters for pruning is:: @@ -324,7 +324,7 @@ A typical set of parameters for pruning is:: toleranceMoveToCore=0.5, toleranceInterruptSimulation=1e8, toleranceKeepInEdge=0.05, - maximumEdgeSpecies=200000 + maximumEdgeSpecies=200000, minCoreSizeForPrune=50, minSpeciesExistIterationsForPrune=2, ) @@ -332,24 +332,24 @@ A typical set of parameters for pruning is:: **Additional parameters:** - ``toleranceKeepInEdge`` indicates how low the edge flux ratio for a species must be to keep on the edge. This should be set to zero, which is its default. -- ``maximumEdgeSpecies`` indicates the upper limit for the size of the edge. The default value is set to ``1000000`` species. -- ``minCoreSizeForPrune`` ensures that a minimum number of species are in the core before pruning occurs, in order to avoid pruning the model when it is far away from completeness. The default value is set to 50 species. -- ``minSpeciesExistIterationsForPrune`` is set so that the edge species stays in the job for at least that many iterations before it can be pruned. The default value is 2 iterations. +- ``maximumEdgeSpecies`` indicates the upper limit for the size of the edge. The default value is set to ``1000000`` species. +- ``minCoreSizeForPrune`` ensures that a minimum number of species are in the core before pruning occurs, in order to avoid pruning the model when it is far away from completeness. The default value is set to 50 species. +- ``minSpeciesExistIterationsForPrune`` is set so that the edge species stays in the job for at least that many iterations before it can be pruned. The default value is 2 iterations. **Recommendations:** We recommend setting ``toleranceKeepInEdge`` to not be larger than 10% of ``toleranceMoveToCore``, based on a pruning case study. -In order to always enable pruning, ``toleranceInterruptSimulation`` should be set as a high value, e.g. 1e8. +In order to always enable pruning, ``toleranceInterruptSimulation`` should be set as a high value, e.g. 1e8. ``maximumEdgeSpecies`` can be adjusted based on user's RAM size. Usually 200000 edge species would cause memory shortage of 8GB computer, setting ``maximumEdgeSpecies = 200000`` (or lower values) could effectively prevent memory crash. **Additional Notes:** -Note that when using pruning, RMG will not prune unless all reaction systems reach the goal reaction time or conversion without exceeding the ``toleranceInterruptSimulation``. +Note that when using pruning, RMG will not prune unless all reaction systems reach the goal reaction time or conversion without exceeding the ``toleranceInterruptSimulation``. Therefore, you may find that RMG is not pruning even though the model edge size exceeds ``maximumEdgeSpecies``, or an edge species has flux below the ``toleranceKeepInEdge``. This is -a safety check within RMG to ensure that species are not pruned too early, resulting in inaccurate chemistry. In order to increase the likelihood of pruning you can -try increasing ``toleranceInterruptSimulation`` to an arbitrarily high value. +a safety check within RMG to ensure that species are not pruned too early, resulting in inaccurate chemistry. In order to increase the likelihood of pruning you can +try increasing ``toleranceInterruptSimulation`` to an arbitrarily high value. As a contrast, a typical set of parameters for non-pruning is:: @@ -359,17 +359,57 @@ As a contrast, a typical set of parameters for non-pruning is:: toleranceInterruptSimulation=0.5, ) -where ``toleranceKeepInEdge`` is always 0, meaning all the edge species will be kept in edge since all the edge species have positive flux. -``toleranceInterruptSimulation`` equals to ``toleranceMoveToCore`` so that ODE simulation get interrupted once discovering a new core species. +where ``toleranceKeepInEdge`` is always 0, meaning all the edge species will be kept in edge since all the edge species have positive flux. +``toleranceInterruptSimulation`` equals to ``toleranceMoveToCore`` so that ODE simulation get interrupted once discovering a new core species. Because the ODE simulation is always interrupted, no pruning is performed. Please find more details about the theory behind pruning at :ref:`Pruning Theory `. +Advanced Setting: Thermodynamic Pruning +---------------------------------------------------- +Thermodynamic pruning is an alternative to flux pruning that does not require a given +simulation to complete to remove excess species. The thermodynamic criteria is +calculated by determining the minimum and maximum Gibbs energies of formation (Gmin and Gmax) +among species in the core. If the Gibbs energy of formation of a given species is G +the value of the criteria is (G-Gmax)/(Gmax-Gmin). All of the Gibbs energies are evaluated +at the highest temperature used in all of the reactor systems. This means that a value of 0.2 +for the criterion implies that it will not add species that have Gibbs energies of formation +greater than 20% of the core Gibbs energy range greater than the maximum Gibbs energy of +formation within the core. + +For example :: + + model( + toleranceMoveToCore=0.5, + toleranceInterruptSimulation=0.5, + toleranceThermoKeepSpeciesInEdge=0.5, + maximumEdgeSpecies=200000, + minCoreSizeForPrune=50, + ) + +**Advantages over flux pruning**: + +Species are removed immediately if they violate tolerance +Completing a simulation is unnecessary for this pruning so there is no need +to waste time setting the interrupt tolerance higher than the movement tolerance. +Will always maintain the correct ``maximumEdgeSpecies``. + +**Primary disadvantage**: + +Since we determine whether to add species primarily based on flux, at tight tolerances +this is more likely to kick out species RMG might otherwise have added to core. + + Advanced Setting: Taking Multiple Species At A Time ---------------------------------------------------- Taking multiple objects (species, reactions or pdepNetworks) during a given simulation can often decrease your overall model generation time -over only taking one. For this purpose there is a maxNumObjsPerIter parameter that allows RMG to take -that many species, reactions or pdepNetworks from a given simulation. This is done in the order they trigger their respective criteria. +over only taking one. For this purpose there is a ``maxNumObjsPerIter`` parameter that allows RMG to take +that many species, reactions or pdepNetworks from a given simulation. This is done in the order they trigger their respective criteria. + +You can also set ``terminateAtMaxObjects=True`` to cause it to terminate when it has the maximum +number of objects allowed rather than waiting around until it hits an interrupt tolerance. This +avoids additional simulation time, but will also make it less likely to finish simulations, which can +affect flux pruning. For example :: @@ -378,17 +418,74 @@ For example :: toleranceMoveToCore=0.1, toleranceInterruptSimulation=0.1, maxNumObjsPerIter=2, + terminateAtMaxObjects=True, ) Note that this can also result in larger models, however, sometimes these larger models (from taking more than one -object at a time) pick up chemistry that would otherwise have been missed. +object at a time) pick up chemistry that would otherwise have been missed. .. _ontheflyquantumcalculations: +Advanced Setting: Dynamics Criterion +------------------------------------- +While the flux criterion works very well for identifying new species that have high flux +and therefore will likely be high throughput or high concentration species, +it provides few automatic guarantees about how well a given model will accurately represent +the concentrations of the involved species. The dynamics criterion is more complex +than the flux criterion, but in general it is a measure of how much impact a given +reaction will have on the concentrations of core species. A more detailed explanation +is available in the theory section: :ref:`dynamics`. + +Reasonable values for the dynamics criterion range typically between 2-30. + +For example :: + + model( + toleranceMoveToCore=0.1, + toleranceInterruptSimulation=0.1, + toleranceMoveEdgeReactionToCore=10.0, + toleranceMoveEdgeReactionToCoreInterrupt=5.0, + ) + +Note that it is highly recommended to use the dynamics criterion only alongside the flux +criterion and not by itself. + +Advanced Setting: Surface Algorithm +------------------------------------- +One common issue with the dynamics criterion is that it treats all core species equally +as discussed in our theory section: :ref:`dynamics`. Because of this, if the dynamics +criterion is set too low it enters a feedback loop where it adds species and then +since it can't get those species' concentrations right it adds more species and so on. +In order to avoid this feedback loop the surface algorithm was developed. It creates +a new partition called the *surface* that is considered part of the core. We will +refer to the part of the core that is not part of the surface as the *bulk core*. When +operating without the dynamics criterion everything moves from edge to the bulk core as usual; +however the dynamics criterion is managed differently. When using the surface algorithm most +reactions pulled in by the dynamics criterion enter the surface instead of the bulk core. +However, unlike movement to bulk core a constraint is placed on movement to the surface. +Any reaction moved to the surface must have either both reactants or both products +in the bulk core. This prevents the dynamics criterion from pulling in reactions +to get the concentrations of species in the surface right avoiding the feedback loop. +To avoid important species being trapped in the surface we also add criteria +for movement from surface to bulk core based on flux or dynamics criterion. + + +For example :: + + model( + toleranceMoveToCore=0.1, + toleranceInterruptSimulation=0.1, + toleranceMoveEdgeReactionToCore=30.0, + toleranceMoveEdgeReactionToCoreInterrupt=5.0, + toleranceMoveEdgeReactionToSurface=10.0, + toleranceMoveSurfaceSpeciesToCore=.01, + toleranceMoveSurfaceReactionToCore=5.0, + ) + On the fly Quantum Calculations =============================== -This block is used when quantum mechanical calculations are desired to determine thermodynamic parameters. +This block is used when quantum mechanical calculations are desired to determine thermodynamic parameters. These calculations are only run if the molecule is not included in a specified thermo library. The ``onlyCyclics`` option, if ``True``, only runs these calculations for cyclic species. In this case, group additive estimates are used for all other species. @@ -401,7 +498,7 @@ A folder can be specified to store the files used in these calculations, however if not specified this defaults to a `QMfiles` folder in the output folder. The calculations are also only run on species with a maximum radical number set by the user. -If a molecule has a higher radical number, the molecule is saturated with hydrogen atoms, then +If a molecule has a higher radical number, the molecule is saturated with hydrogen atoms, then quantum mechanical calculations with subsequent hydrogen bond incrementation is used to determine the thermodynamic parameters. @@ -424,11 +521,11 @@ The following is an example of the quantum mechanics options :: Pressure Dependence =================== -This block is used when the model should account for pressure -dependent rate coefficients. RMG can estimate pressure dependence kinetics based on ``Modified Strong Collision`` and ``Reservoir State`` methods. -The former utilizes the modified strong collision approach of Chang, Bozzelli, and Dean [Chang2000]_, -and works reasonably well while running more rapidly. The latter -utilizes the steady-state/reservoir-state approach of Green and Bhatti [Green2007]_, +This block is used when the model should account for pressure +dependent rate coefficients. RMG can estimate pressure dependence kinetics based on ``Modified Strong Collision`` and ``Reservoir State`` methods. +The former utilizes the modified strong collision approach of Chang, Bozzelli, and Dean [Chang2000]_, +and works reasonably well while running more rapidly. The latter +utilizes the steady-state/reservoir-state approach of Green and Bhatti [Green2007]_, and is more theoretically sound but more expensive. @@ -479,11 +576,11 @@ Temperature and pressure for the interpolation scheme To generate the :math:`k(T,P)` interpolation model, a set of temperatures and pressures must be used. RMG can do this automatically, but it must be told a few parameters. We need to specify the limits of the temperature and pressure for the fitting of the interpolation scheme and the number of points to be considered in between this limit. -For typical combustion model temperatures of the experiments range from 300 - 2000 K and pressure 1E-2 to 100 bar :: +For typical combustion model temperatures of the experiments range from 300 - 2000 K and pressure 1E-2 to 100 bar :: temperatures=(300,2000,'K',8) pressures=(0.01,100,'bar',5) - + Interpolation scheme -------------------- @@ -491,27 +588,27 @@ To use logarithmic interpolation of pressure and Arrhenius interpolation for tem line :: interpolation=('PDepArrhenius',) - + The auxillary information printed to the Chemkin chem.inp file will have the "PLOG" -format. Refer to Section 3.5.3 of the :file:`CHEMKIN_Input.pdf` document and/or +format. Refer to Section 3.5.3 of the :file:`CHEMKIN_Input.pdf` document and/or Section 3.6.3 of the :file:`CHEMKIN_Theory.pdf` document. These files are part of -the CHEMKIN manual. +the CHEMKIN manual. -To fit a set of Chebyshev polynomials on inverse temperature and logarithmic pressure axes mapped -to [-1,1], specify `''Chebyshev'` interpolation. -You should also specify the number of temperature and pressure basis functions by adding the appropriate integers. +To fit a set of Chebyshev polynomials on inverse temperature and logarithmic pressure axes mapped +to [-1,1], specify `''Chebyshev'` interpolation. +You should also specify the number of temperature and pressure basis functions by adding the appropriate integers. For example, the following specifies that six basis functions in temperature and four in pressure should be used :: interpolation=('Chebyshev', 6, 4) The auxillary information printed to the Chemkin chem.inp file will have the "CHEB" -format. Refer to Section 3.5.3 of the :file:`CHEMKIN_Input.pdf` document and/or +format. Refer to Section 3.5.3 of the :file:`CHEMKIN_Input.pdf` document and/or Section 3.6.4 of the :file:`CHEMKIN_Theory.pdf` document. Regarding the number of polynomial coeffients for Chebyshev interpolated rates, -plese refer to the :class:`rmgpy.kinetics.Chebyshev` documentation. -The number of pressures and temperature coefficents should always be smaller -than the respective number of user-specified temperatures and pressures. +plese refer to the :class:`rmgpy.kinetics.Chebyshev` documentation. +The number of pressures and temperature coefficents should always be smaller +than the respective number of user-specified temperatures and pressures. Maximum size of adduct for which pressure dependence kinetics be generated @@ -520,7 +617,7 @@ Maximum size of adduct for which pressure dependence kinetics be generated By default pressure dependence is run for every system that might show pressure dependence, i.e. every isomerization, dissociation, and association reaction. In reality, larger molecules are less likely to exhibit pressure-dependent -behavior than smaller molecules due to the presence of more modes for +behavior than smaller molecules due to the presence of more modes for randomization of the internal energy. In certain cases involving very large molecules, it makes sense to only consider pressure dependence for molecules smaller than some user-defined number of atoms. This is specified e.g. using @@ -535,9 +632,9 @@ of atoms (16 in the above example). .. _miscellaneousoptions: Miscellaneous Options -===================== +===================== -Miscellaneous options:: +Miscellaneous options:: options( name='Seed', @@ -563,21 +660,21 @@ The ``units`` field is set to ``si``. Currently there are no other unit options The ``saveRestartPeriod`` indictes how frequently you wish to save restart files. For very large/long RMG jobs, this process can take a significant amount of time. In such cases, the user may wish to increase the time period for saving these restart files. Setting ``generateOutputHTML`` to ``True`` will let RMG know that you want to save 2-D images (png files in the local ``species`` folder) of all species in the generated core model. It will save a visualized -HTML file for your model containing all the species and reactions. Turning this feature off by setting it to ``False`` may save memory if running large jobs. +HTML file for your model containing all the species and reactions. Turning this feature off by setting it to ``False`` may save memory if running large jobs. Setting ``generatePlots`` to ``True`` will generate a number of plots describing the statistics of the RMG job, including the reaction model core and edge size and memory use versus execution time. These will be placed in the output directory in the plot/ folder. Setting ``saveSimulationProfiles`` to ``True`` will make RMG save csv files of the simulation in .csv files in the ``solver/`` folder. The filename will be ``simulation_1_26.csv`` where the first number corresponds to the reaciton system, and the second number corresponds to the total number of species at the point of the simulation. Therefore, the highest second number will indicate the latest simulation that RMG has complete while enlarging the core model. The information inside the csv file will provide the time, reactor volume in m^3, as well as mole fractions of the individual species. -Setting ``verboseComments`` to ``True`` will make RMG generate chemkin files with complete verbose commentary for the kinetic and thermo parameters. This will be helpful in debugging what values are being averaged for the kinetics. Note that this may produce very large files. +Setting ``verboseComments`` to ``True`` will make RMG generate chemkin files with complete verbose commentary for the kinetic and thermo parameters. This will be helpful in debugging what values are being averaged for the kinetics. Note that this may produce very large files. -Setting ``saveEdgeSpecies`` to ``True`` will make RMG generate chemkin files of the edge reactions in addition to the core model in files such as ``chem_edge.inp`` and ``chem_edge_annotated.inp`` files located inside the ``chemkin`` folder. These files will be helpful in viewing RMG's estimate for edge reactions and seeing if certain reactions one expects are actually in the edge or not. +Setting ``saveEdgeSpecies`` to ``True`` will make RMG generate chemkin files of the edge reactions in addition to the core model in files such as ``chem_edge.inp`` and ``chem_edge_annotated.inp`` files located inside the ``chemkin`` folder. These files will be helpful in viewing RMG's estimate for edge reactions and seeing if certain reactions one expects are actually in the edge or not. Setting ``keepIrreversible`` to ``True`` will make RMG import library reactions as is, whether they are reversible or irreversible in the library. Otherwise, if ``False`` (default value), RMG will force all library reactions to be reversible, and will assign the forward rate from the relevant library. Species Constraints -===================== +===================== RMG can generate mechanisms with a number of optional species constraints, such as total number of carbon atoms or electrons per species. These are applied to @@ -598,26 +695,26 @@ all of RMG's reaction families. :: allowSingletO2 = False, ) -An additional flag ``allowed`` can be set to allow species +An additional flag ``allowed`` can be set to allow species from either the input file, seed mechanisms, or reaction libraries to bypass these constraints. Note that this should be done with caution, since the constraints will still apply to subsequent -products that form. +products that form. -Note that under all circumstances all forbidden species will still be banned unless they are -manually removed from the database. See :ref:`kineticsDatabase` for more information on -forbidden groups. +Note that under all circumstances all forbidden species will still be banned unless they are +manually removed from the database. See :ref:`kineticsDatabase` for more information on +forbidden groups. -By default, the ``allowSingletO2`` flag is set to ``False``. See :ref:`representing_oxygen` for more information. +By default, the ``allowSingletO2`` flag is set to ``False``. See :ref:`representing_oxygen` for more information. Staging ======== -It is now possible to concatenate different model and simulator blocks into the same run in stages. Any given stage will terminate when the RMG run terminates and then the current group of model and simulator parameters will be switched out with the next group and the run will continue until that stage terminates. Once the last stage terminates the run ends normally. This is currently enabled only for the model and simulator blocks. +It is now possible to concatenate different model and simulator blocks into the same run in stages. Any given stage will terminate when the RMG run terminates and then the current group of model and simulator parameters will be switched out with the next group and the run will continue until that stage terminates. Once the last stage terminates the run ends normally. This is currently enabled only for the model and simulator blocks. -There must be the same number of each of these blocks (although only having one simulator block and many model blocks is enabled as well) and RMG will enter each stage these define in the order they were put in the input file. +There must be the same number of each of these blocks (although only having one simulator block and many model blocks is enabled as well) and RMG will enter each stage these define in the order they were put in the input file. -To enable easier manipulation of staging a new parameter in the model block was developed maxNumSpecies that is the number of core species at which that stage (or if it is the last stage the entire model generation process) will terminate. +To enable easier manipulation of staging a new parameter in the model block was developed maxNumSpecies that is the number of core species at which that stage (or if it is the last stage the entire model generation process) will terminate. For example :: From 64bbd53270b8ce1264b4471615439d76be9db67d Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Fri, 25 Aug 2017 17:45:12 -0400 Subject: [PATCH 009/111] add dynamics/surface algorithm theory --- documentation/source/theory/rmg/dynamics.rst | 97 ++++++++++++++++++ documentation/source/theory/rmg/index.rst | 1 + .../source/theory/rmg/surfacediagram.png | Bin 0 -> 121823 bytes 3 files changed, 98 insertions(+) create mode 100644 documentation/source/theory/rmg/dynamics.rst create mode 100644 documentation/source/theory/rmg/surfacediagram.png diff --git a/documentation/source/theory/rmg/dynamics.rst b/documentation/source/theory/rmg/dynamics.rst new file mode 100644 index 0000000000..a2aae7fdd2 --- /dev/null +++ b/documentation/source/theory/rmg/dynamics.rst @@ -0,0 +1,97 @@ +.. _dynamics: + +******************* +Dynamics Criterion +******************* + +When dealing with more complex chemical mechanisms the standard RMG flux criterion +has trouble picking up key chain branching reactions and has limited guarantees +that it accurately represents the concentrations of all species. The dynamics +criterion is a measure of how much a given reaction affects core concentrations. +This allows it to pick up key low-flux chain branching reactions and better represent +species concentrations. + +Calculating the Dynamics Criterion +================================== +Let us define rates of production :math:`P_i(t)` and consumption :math:`L_i(t)` for a given species +:math:`\frac{dc_i}{dt} = P_i(t) - L_i(t)` + +Let us define a dimensionless concentration variable we will refer to as the +accumulation number Ac for a given species + +:math:`Ac_{spc,i} = \frac{P_i}{L_i} \approx \frac{\bar{c_{i}}}{c_{i0}}` + +where :math:`\bar{c_i}` is the steady state concentration or more specifically the +concentration at which :math:`P_i = L_i` assuming :math:`L_i` scales with :math:`c_i` +and :math:`c_{i0}` is the current concentration. + +This species accumulation number is a measure of how far species i is from steady state. + +Since this number can only be calculated for core species, by itself it is only a +measure of the behavior of species i within the reaction network. + +However if we consider models with and without some edge reaction j we can define + +:math:`\Pi_{Ac,i,j} = \frac{Ac_{spc,i,withj}}{Ac_{spc,i,withoutj}}` + +Which is a measure of how much the concentration of species i is impacted by +reaction j. + +In order to directly compare multiple reactions we can then sum over all +core species involved in reaction j to get our criterion the dynamics number. + +:math:`\sum_{i\in core} |Ln(\Pi_{Ac,i,j})| = Dy > \epsilon` + +Surface Algorithm +================= +One common issue with the dynamics criterion is that it treats all core species equally. +Because of this, if the dynamics criterion is set too low it enters a feedback loop where +it adds species and then since it can't get those species' concentrations right it adds +more species and so on. In order to avoid this feedback loop the surface algorithm was developed. +It creates a new partition called the *surface* that is considered part of the core. We will +refer to the part of the core that is not part of the surface as the *bulk core*. When +operating without the dynamics criterion everything moves from edge to the bulk core as usual; +however the dynamics criterion is managed differently. When using the surface algorithm most +reactions pulled in by the dynamics criterion enter the surface instead of the bulk core. +However, unlike movement to bulk core a constraint is placed on movement to the surface. +Any reaction moved to the surface must have either both reactants or both products +in the bulk core. This prevents the dynamics criterion from pulling in reactions +to get the concentrations of species in the surface right avoiding the feedback loop. +To avoid important species being trapped in the surface we also add criteria +for movement from surface to bulk core based on flux or dynamics criterion. +However, to avoid important species being trapped in the surface we also add criteria +for movement from surface to bulk core based on flux or dynamics criterion. + +.. figure:: surfacediagram.png + +Key Parameters for Dynamics Criterion and Surface Algorithm +=========================================================== + +* **toleranceMoveEdgeReactionToCore** + + An edge reaction will be pulled directly into the bulk core if its dynamics number + ever exceeds this value. + +* **toleranceMoveEdgeReactionToSurface** + + An edge reaction will be pulled into the surface if its dynamics number + ever exceeds this value. + +* **toleranceMoveEdgeReactionToCoreInterrupt** + + When any reaction's dynamics number exceeds this value the simulation will be interrupted. + +* **toleranceMoveEdgeReactionToSurfaceInterrupt** + + When the dynamics number of any reaction that would be valid for movement to the surface + exceeds this value the simulation will be interrupted + +* **toleranceMoveSurfaceReactionToCore** + + A surface reaction will be pulled into the bulk core if its dynamics number + ever exceeds this value. Note this is done on the fly during simulation. + +* **toleranceMoveSurfaceSpeciesToCore** + + A surface species will be pulled into the bulk core if it's rate ratio + ever exceeds this value. Note this is done on the fly during simulation. diff --git a/documentation/source/theory/rmg/index.rst b/documentation/source/theory/rmg/index.rst index ba074c472b..92d1d66ec0 100644 --- a/documentation/source/theory/rmg/index.rst +++ b/documentation/source/theory/rmg/index.rst @@ -10,6 +10,7 @@ RMG Theory Guide enlarger prune + dynamics * :ref:`genindex` * :ref:`modindex` diff --git a/documentation/source/theory/rmg/surfacediagram.png b/documentation/source/theory/rmg/surfacediagram.png new file mode 100644 index 0000000000000000000000000000000000000000..e71ea5f6c7fa994562eb986288377e17dd37e53f GIT binary patch literal 121823 zcmeEuXEa>>7p^iGb&M{07d1%q7Cq4-A_&n-L??O~z1Qeb1`#AWiQY#iN{SM_6K#fI z)VbrWdH-MUx4Z6I$1F3JbAG!&``Mf5M_Q`H1h)tanYZ2 zya+Ere?V)esQAcUQB~2|!P!mM#oW?b)!ND0&Cc?%ssaXvcznFx^B44b6tXSuwruR9 zx(;{4UzN%ca}cLIy<70H88SaF>XiOK^atyf)ye*7=HRHfNXu1$w(=u?p`Y0lJsk}} z%-qMIS=o<*X#^ZUzANI%iJ0&bymrzlJ(?y$C;Ygq4hCL1n`Z%#AO2 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z?gcZv89>}7eyMLcG(zm(+5ChSw+&^+*?XUDZxpbCzmKR2T~cH~?n*g_J2|bPFmq=> zhYuvgappr5s3TDc5Kwi@@`539SqdPTVv0}aQKhejTo#p1RJ>U^al$|9Stn}QSaoDu z%jooHU&nQTj(v)K5#h1~ep$;wTHRD6StD)i%h28o!oB!8rYA1ivA8w)raX4yzjVv> zHI#+iF+AfA!8kNUjL!Bw{?Qe`4&SUmj~T zGsVG2XeU4|yjrje?Zf^A1?$d7k5vGm|J6c--kkQdnS3peI5P0Ww@ooNL0&*rNJy>Z zyRPcalZ>-UqQRt#N604Me~%IPTS Date: Tue, 30 Jan 2018 14:05:59 -0500 Subject: [PATCH 010/111] fix the example for adding multiple species before toleranceMoveToCore = toleranceInterruptSimulation, which should not be done when adding multiple species at a time --- documentation/source/users/rmg/input.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/documentation/source/users/rmg/input.rst b/documentation/source/users/rmg/input.rst index 99e69314d3..d70e504f19 100644 --- a/documentation/source/users/rmg/input.rst +++ b/documentation/source/users/rmg/input.rst @@ -416,7 +416,7 @@ For example :: model( toleranceKeepInEdge=0.0, toleranceMoveToCore=0.1, - toleranceInterruptSimulation=0.1, + toleranceInterruptSimulation=0.3, maxNumObjsPerIter=2, terminateAtMaxObjects=True, ) From 28ba557d09505837a6372cc8775712530f15e859 Mon Sep 17 00:00:00 2001 From: rgillis8 Date: Wed, 21 Feb 2018 15:12:07 -0500 Subject: [PATCH 011/111] Add b3lyp\6-31g** as a modelChemistry with fitted atomic energy corrections --- rmgpy/cantherm/statmech.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/rmgpy/cantherm/statmech.py b/rmgpy/cantherm/statmech.py index 6517a58da3..222a147e97 100644 --- a/rmgpy/cantherm/statmech.py +++ b/rmgpy/cantherm/statmech.py @@ -646,7 +646,9 @@ def applyEnergyCorrections(E0, modelChemistry, atoms, bonds): elif modelChemistry in ['BMK/cbsb7', 'BMK/6-311G(2d,d,p)']: atomEnergies = {'H':-0.498618853119+ SOC['H'], 'N':-54.5697851544+ SOC['N'], 'O':-75.0515210278+ SOC['O'], 'C':-37.8287310027+ SOC['C'], 'P':-341.167615941+ SOC['P'], 'S': -398.001619915+ SOC['S']} - + elif modelChemistry == 'b3lyp/6-31G**': + atomEnergies = {'H':-0.500426155, 'C':-37.850331697831, 'O':-75.0535872748806, 'S':-398.100820107242} + else: logging.warning('Unknown model chemistry "{0}"; not applying energy corrections.'.format(modelChemistry)) return E0 @@ -706,7 +708,7 @@ def applyEnergyCorrections(E0, modelChemistry, atoms, bonds): 'N-H': -0.42, 'N=O': 1.11, 'N-N': -1.87, 'N=N': -1.58, 'N-O': 0.35, #Table 2: Ashcraft R (2007) J. Phys. Chem. B; DOI: 10.1021/jp073539t 'N#N': -2.0, 'O=O': -0.2, 'H-H': 1.1, # Unknown source } - elif modelChemistry in ['B3LYP/cbsb7', 'B3LYP/6-311G(2d,d,p)', 'DFT_G03_b3lyp','B3LYP/6-311+G(3df,2p)']: + elif modelChemistry in ['B3LYP/cbsb7', 'B3LYP/6-311G(2d,d,p)', 'DFT_G03_b3lyp','B3LYP/6-311+G(3df,2p)','b3lyp/6-31G**']: bondEnergies = { 'C-H': 0.25, 'C-C': -1.89, 'C=C': -0.40, 'C#C': -1.50, 'O-H': -1.09, 'C-O': -1.18, 'C=O': -0.01, 'N-H': 1.36, 'C-N': -0.44, 'C#N': 0.22, 'C-S': -2.35, 'O=S': -5.19, 'S-H': -0.52, } From 85206bb413793baf92504b4cea44fdcbf8d03321 Mon Sep 17 00:00:00 2001 From: rgillis8 Date: Wed, 21 Feb 2018 23:14:47 -0500 Subject: [PATCH 012/111] Add a line in the documentation including b3lyp\6-31g** in the method list --- documentation/source/users/cantherm/input.rst | 1 + 1 file changed, 1 insertion(+) diff --git a/documentation/source/users/cantherm/input.rst b/documentation/source/users/cantherm/input.rst index a7c6976e70..537e99a1a1 100644 --- a/documentation/source/users/cantherm/input.rst +++ b/documentation/source/users/cantherm/input.rst @@ -76,6 +76,7 @@ Model Chemistry AEC BC SOC ``'BMK/cbsb7'`` v v v ``'BMK/6-311G(2d,d,p)'`` v v v ``'B3LYP/6-311+G(3df,2p)'`` v +``'B3LYP/6-31G**'`` v v ================================================ ===== ==== ==== Notes: From b5a2ff0d6f35c7dfab03c4f8c514f23225e7951d Mon Sep 17 00:00:00 2001 From: alongd Date: Wed, 21 Feb 2018 11:10:08 -0500 Subject: [PATCH 013/111] Allow tri-rads in findAllDelocalizationPaths We currently allow [C..]=C[CH2.] --> [C...]C=C, but we don't find the transformation in the reverse direction, creating a hysteresis (and duplicate species). (dots above were added to explicitly denote radicals in the SMILES) --- rmgpy/molecule/pathfinder.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rmgpy/molecule/pathfinder.py b/rmgpy/molecule/pathfinder.py index beab59dc8c..a1249633b9 100644 --- a/rmgpy/molecule/pathfinder.py +++ b/rmgpy/molecule/pathfinder.py @@ -256,7 +256,7 @@ def findAllDelocalizationPaths(atom1): paths = [] for atom2, bond12 in atom1.edges.items(): # Vinyl bond must be capable of gaining an order - if (bond12.isSingle() or bond12.isDouble()) and (atom1.radicalElectrons == 1 or atom1.radicalElectrons == 2): + if (bond12.isSingle() or bond12.isDouble()) and (atom1.radicalElectrons in [1,2,3]): for atom3, bond23 in atom2.edges.items(): # Allyl bond must be capable of losing an order without breaking if atom1 is not atom3 and (bond23.isDouble() or bond23.isTriple()): From e41684b1ddc97f50c2fc42df02ca195bf25853bd Mon Sep 17 00:00:00 2001 From: mark goldman Date: Sun, 13 Aug 2017 18:16:53 -0400 Subject: [PATCH 014/111] Added a repr method for Configuration this allows better debugging for Configuration objects. also added a test file to test the newly made method --- rmgpy/pdep/configuration.pyx | 11 +++ rmgpy/pdep/configurationTest.py | 149 ++++++++++++++++++++++++++++++++ 2 files changed, 160 insertions(+) create mode 100644 rmgpy/pdep/configurationTest.py diff --git a/rmgpy/pdep/configuration.pyx b/rmgpy/pdep/configuration.pyx index ef090da872..ada50fcd55 100644 --- a/rmgpy/pdep/configuration.pyx +++ b/rmgpy/pdep/configuration.pyx @@ -68,6 +68,17 @@ cdef class Configuration: def __str__(self): return ' + '.join([str(spec) for spec in self.species]) + def __repr__(self): + string = 'Configuration(' + string += 'species="{0!r}", '.format(self.species) + if self.Elist is not None: string += 'Elist={0}, '.format(self.Elist) + if self.densStates is not None: string += 'densStates={0}, '.format(self.densStates) + if self.sumStates is not None: string += 'sumStates={0}, '.format(self.sumStates) + string += 'activeKRotor={0}, '.format(self.activeKRotor) + string += 'activeJRotor={0}, '.format(self.activeJRotor) + string += ')' + return string + property E0: """The ground-state energy of the configuration in J/mol.""" def __get__(self): diff --git a/rmgpy/pdep/configurationTest.py b/rmgpy/pdep/configurationTest.py new file mode 100644 index 0000000000..ef6f87781c --- /dev/null +++ b/rmgpy/pdep/configurationTest.py @@ -0,0 +1,149 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- + +############################################################################### +# # +# RMG - Reaction Mechanism Generator # +# # +# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # +# # +# Permission is hereby granted, free of charge, to any person obtaining a # +# copy of this software and associated documentation files (the 'Software'), # +# to deal in the Software without restriction, including without limitation # +# the rights to use, copy, modify, merge, publish, distribute, sublicense, # +# and/or sell copies of the Software, and to permit persons to whom the # +# Software is furnished to do so, subject to the following conditions: # +# # +# The above copyright notice and this permission notice shall be included in # +# all copies or substantial portions of the Software. # +# # +# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR # +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, # +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE # +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER # +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING # +# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER # +# DEALINGS IN THE SOFTWARE. # +# # +############################################################################### + +""" +This script contains unit tests of the :mod:`rmgpy.pdep.network` module. +""" + +import unittest + +from rmgpy.pdep.configuration import Configuration +from rmgpy.transport import TransportData +from rmgpy.statmech.translation import IdealGasTranslation +from rmgpy.statmech.rotation import NonlinearRotor +from rmgpy.statmech.vibration import HarmonicOscillator +from rmgpy.statmech.torsion import HinderedRotor +from rmgpy.statmech.conformer import Conformer +from rmgpy.species import Species +from rmgpy.pdep.collision import SingleExponentialDown + +################################################################################ + +class TestConfiguration(unittest.TestCase): + """ + Contains unit tests of the :class:`Network` class. + """ + + def setUp(self): + """ + A function run before each unit test in this class. + """ + self.nC4H10O = Species( + label = 'n-C4H10O', + conformer = Conformer( + E0 = (-317.807,'kJ/mol'), + modes = [ + IdealGasTranslation(mass=(74.07,"g/mol")), + NonlinearRotor(inertia=([41.5091,215.751,233.258],"amu*angstrom^2"), symmetry=1), + HarmonicOscillator(frequencies=([240.915,341.933,500.066,728.41,809.987,833.93,926.308,948.571,1009.3,1031.46,1076,1118.4,1184.66,1251.36,1314.36,1321.42,1381.17,1396.5,1400.54,1448.08,1480.18,1485.34,1492.24,1494.99,1586.16,2949.01,2963.03,2986.19,2988.1,2995.27,3026.03,3049.05,3053.47,3054.83,3778.88],"cm^-1")), + HinderedRotor(inertia=(0.854054,"amu*angstrom^2"), symmetry=1, fourier=([[0.25183,-1.37378,-2.8379,0.0305112,0.0028088], [0.458307,0.542121,-0.599366,-0.00283925,0.0398529]],"kJ/mol")), + HinderedRotor(inertia=(8.79408,"amu*angstrom^2"), symmetry=1, fourier=([[0.26871,-0.59533,-8.15002,-0.294325,-0.145357], [1.1884,0.99479,-0.940416,-0.186538,0.0309834]],"kJ/mol")), + HinderedRotor(inertia=(7.88153,"amu*angstrom^2"), symmetry=1, fourier=([[-4.67373,2.03735,-6.25993,-0.27325,-0.048748], [-0.982845,1.76637,-1.57619,0.474364,-0.000681718]],"kJ/mol")), + HinderedRotor(inertia=(2.81525,"amu*angstrom^2"), symmetry=3, barrier=(2.96807,"kcal/mol")), + ], + spinMultiplicity = 1, + opticalIsomers = 1, + ), + molecularWeight = (74.07,"g/mol"), + transportData=TransportData(sigma=(5.94, 'angstrom'), epsilon=(559, 'K')), + energyTransferModel = SingleExponentialDown(alpha0=(447.5*0.011962,"kJ/mol"), T0=(300,"K"), n=0.85), + ) + + self.nC4H8 = Species( + label = 'n-C4H8', + conformer = Conformer( + E0 = (-17.8832,'kJ/mol'), + modes = [ + IdealGasTranslation(mass=(56.06,"g/mol")), + NonlinearRotor(inertia=([22.2748,122.4,125.198],"amu*angstrom^2"), symmetry=1), + HarmonicOscillator(frequencies=([308.537,418.67,636.246,788.665,848.906,936.762,979.97,1009.48,1024.22,1082.96,1186.38,1277.55,1307.65,1332.87,1396.67,1439.09,1469.71,1484.45,1493.19,1691.49,2972.12,2994.31,3018.48,3056.87,3062.76,3079.38,3093.54,3174.52],"cm^-1")), + HinderedRotor(inertia=(5.28338,"amu*angstrom^2"), symmetry=1, fourier=([[-0.579364,-0.28241,-4.46469,0.143368,0.126756], [1.01804,-0.494628,-0.00318651,-0.245289,0.193728]],"kJ/mol")), + HinderedRotor(inertia=(2.60818,"amu*angstrom^2"), symmetry=3, fourier=([[0.0400372,0.0301986,-6.4787,-0.0248675,-0.0324753], [0.0312541,0.0538,-0.493785,0.0965968,0.125292]],"kJ/mol")), + ], + spinMultiplicity = 1, + opticalIsomers = 1, + ), + ) + + self.H2O = Species( + label = 'H2O', + conformer = Conformer( + E0 = (-269.598,'kJ/mol'), + modes = [ + IdealGasTranslation(mass=(18.01,"g/mol")), + NonlinearRotor(inertia=([0.630578,1.15529,1.78586],"amu*angstrom^2"), symmetry=2), + HarmonicOscillator(frequencies=([1622.09,3771.85,3867.85],"cm^-1")), + ], + spinMultiplicity = 1, + opticalIsomers = 1, + ), + ) + + self.configuration = Configuration(self.nC4H8, self.H2O) + + def test_repr(self): + """ + Test that the `repr` representation contains desired properties. + """ + output= repr(self.configuration) + # ensure species strings + labels = ['H2O','n-C4H8'] + for label in labels: + self.assertIn(label, output) + + # ensure classes are used as well + attributes = ['Configuration','Species','Conformer','NonlinearRotor', + 'HarmonicOscillator','frequencies','IdealGasTranslation', + 'HinderedRotor','E0','mass','symmetry','fourier'] + for label in attributes: + self.assertIn(label, output) + + def test_str(self): + """ + Test that the string representation contains desired properties. + """ + output = str(self.configuration) + # ensure species strings + labels = ['H2O','n-C4H8'] + for label in labels: + self.assertIn(label, output) + + # ensure this extra fluff is not in Network string + attributes = ['Species','Conformer','Molecule','NonlinearRotor', + 'HarmonicOscillator','frequencies','spinMultiplicity','TransportData', + 'molecularWeight','SingleExponentialDown'] + for label in attributes: + self.assertNotIn(label, output) + + +################################################################################ + +if __name__ == '__main__': + unittest.main(testRunner=unittest.TextTestRunner(verbosity=2)) From e53ffd6ca61e06d0f04f9df8f69a94a02d5aee31 Mon Sep 17 00:00:00 2001 From: mark goldman Date: Sun, 13 Aug 2017 14:20:33 -0400 Subject: [PATCH 015/111] Extended pdep Network's init method to allow more inputs this provides the ability to recreate previously created networks to aid in debugging and improve unittesting of the attributes. --- rmgpy/pdep/network.py | 37 ++++++++++++++++++++++++------------- 1 file changed, 24 insertions(+), 13 deletions(-) diff --git a/rmgpy/pdep/network.py b/rmgpy/pdep/network.py index c0e324e21a..56c383c7be 100644 --- a/rmgpy/pdep/network.py +++ b/rmgpy/pdep/network.py @@ -75,32 +75,43 @@ class Network: """ - def __init__(self, label='', isomers=None, reactants=None, products=None, pathReactions=None, bathGas=None): + def __init__(self, label='', isomers=None, reactants=None, products=None, + pathReactions=None, bathGas=None, netReactions=None, T=0.0, P =0.0, + Elist = None, Jlist = None, Ngrains = 0, NJ = 0, activeKRotor = True, + activeJRotor = True, grainSize=0.0, grainCount = 0, E0 = None): + """ + To initialize a Network object for running a pressure dependent job, + only label, isomers, reactants, products pathReactions and bathGas are useful, + since the other attributes will be created during the run. + + The other attributes are used to reinstantiate the created network object + for debugging and testing. + """ self.label = label self.isomers = isomers or [] self.reactants = reactants or [] self.products = products or [] self.pathReactions = pathReactions or [] self.bathGas = bathGas or {} - self.netReactions = [] + self.netReactions = netReactions or [] - self.T = 0.0 - self.P = 0.0 - self.Elist = None - self.Jlist = None + self.T = T + self.P = P + self.Elist = Elist + self.Jlist = Jlist self.Nisom = len(self.isomers) self.Nreac = len(self.reactants) self.Nprod = len(self.products) - self.Ngrains = 0 - self.NJ = 0 + self.Ngrains = Ngrains + self.NJ = NJ - self.activeKRotor = True - self.activeJRotor = True + self.activeKRotor = activeKRotor + self.activeJRotor = activeJRotor - self.grainSize = 0.0 - self.grainCount = 0 - self.E0 = None + self.grainSize = grainSize + self.grainCount = grainCount + self.E0 = E0 self.valid = False From 709cbfefce4ed475727354cf60bb943de075526f Mon Sep 17 00:00:00 2001 From: mark goldman Date: Sun, 13 Aug 2017 14:22:37 -0400 Subject: [PATCH 016/111] Added repr and str methods to Network this allows for better debug logging of Network objects. --- rmgpy/pdep/network.py | 34 ++++++++++++++++++++++++++++++++++ 1 file changed, 34 insertions(+) diff --git a/rmgpy/pdep/network.py b/rmgpy/pdep/network.py index 56c383c7be..294fc65251 100644 --- a/rmgpy/pdep/network.py +++ b/rmgpy/pdep/network.py @@ -115,6 +115,40 @@ def __init__(self, label='', isomers=None, reactants=None, products=None, self.valid = False + def __repr__(self): + string = 'Network(' + if self.label != '': string += 'label="{0}", '.format(self.label) + if self.isomers: string += 'isomers="{0!r}", '.format(self.isomers) + if self.reactants: string += 'reactants="{0!r}", '.format(self.reactants) + if self.products: string += 'products="{0!r}", '.format(self.products) + if self.pathReactions: string += 'pathReactions="{0!r}", '.format(self.pathReactions) + if self.bathGas: string += 'bathGas="{0!r}", '.format(self.bathGas) + if self.netReactions: string += 'netReactions="{0!r}", '.format(self.netReactions) + if self.T != 0.0: string += 'T="{0}", '.format(self.T) + if self.P != 0.0: string += 'P="{0}", '.format(self.P) + if self.Elist: string += 'Elist="{0}", '.format(self.Elist) + if self.Jlist: string += 'Jlist="{0}", '.format(self.Jlist) + if self.Ngrains != 0: string += 'Ngrains="{0}", '.format(self.Ngrains) + if self.NJ != 0: string += 'NJ="{0}", '.format(self.NJ) + string += 'activeKRotor="{0}", '.format(self.activeKRotor) + string += 'activeJRotor="{0}", '.format(self.activeJRotor) + if self.grainSize != 0.0: string += 'grainSize="{0}", '.format(self.grainSize) + if self.grainCount != 0: string += 'grainCount="{0}", '.format(self.grainCount) + if self.E0: string += 'E0="{0}", '.format(self.E0) + string += ')' + return string + + def __str__(self): + """return Network like it would be seen in cantherm input file""" + return "Network(label = '{0}', isomers = {1}, reactants = {2}, products = {3}, "\ + "pathReactions = {4}, bathGas = {5}, "\ + "netReactions = {6})".format(self.label, [i.species[0].label for i in self.isomers], + [[r.label for r in pair.species] for pair in self.reactants], + [[p.label for p in pair.species] for pair in self.products], + [r.label for r in self.pathReactions], + dict([(s.label, value) for s, value in self.bathGas.items()]), + [r.toLabeledStr() for r in self.netReactions]) + def invalidate(self): """ Mark the network as in need of a new calculation to determine the From fd43f9d766dfac87ce56d94783ae8c9c850886db Mon Sep 17 00:00:00 2001 From: mark goldman Date: Sun, 13 Aug 2017 16:10:06 -0400 Subject: [PATCH 017/111] Remove unfinished test method and add 2 tests One test method in NetworkTest did not test anything, it just called initialize, and did not even have a complete description. It appeared completley unfinished, so it was removed Also added tests for the repr and str methods --- rmgpy/pdep/networkTest.py | 38 +++++++++++++++++++++++++++++++++----- 1 file changed, 33 insertions(+), 5 deletions(-) diff --git a/rmgpy/pdep/networkTest.py b/rmgpy/pdep/networkTest.py index 6b19aa8884..202d1e7427 100644 --- a/rmgpy/pdep/networkTest.py +++ b/rmgpy/pdep/networkTest.py @@ -193,13 +193,41 @@ def test_netReactions(self): Test that the network `netReactions` property was properly set. """ self.assertEqual(0, len(self.network.netReactions)) - - def test_initialize(self): + + def test_repr(self): """ - Test that the Network.initialize() method. + Test that the `repr` representation contains desired properties. """ - self.network.initialize(Tmin=300., Tmax=2000., Pmin=1e3, Pmax=1e7, minimumGrainCount=200, maximumGrainSize=4184.0) - + output = repr(self.network) + # ensure species strings + labels = ['dehydration','H2O','N2','TS','n-C4H8','n-C4H10O'] + for label in labels: + self.assertIn(label, output) + + # ensure classes are used as well + attributes = ['Configuration','Network','Species','Conformer','NonlinearRotor', + 'HarmonicOscillator','frequencies','TransportData', + 'molecularWeight','SingleExponentialDown'] + for label in attributes: + self.assertIn(label, output) + + def test_str(self): + """ + Test that the string representation contains desired properties. + """ + output = str(self.network) + # ensure species strings + labels = ['dehydration','H2O','N2','n-C4H8','n-C4H10O'] + for label in labels: + self.assertIn(label, output) + + # ensure this extra fluff is not in Network string + attributes = ['Configuration','Species','Conformer','Molecule','NonlinearRotor', + 'HarmonicOscillator','frequencies','spinMultiplicity','TransportData', + 'molecularWeight','SingleExponentialDown'] + for label in attributes: + self.assertNotIn(label, output) + def test_collisionMatrixMemoryHandling(self): net = Network() net.Elist = [1]*10000 From a884c53c722e6566268288bb68f58ce2f1af8139 Mon Sep 17 00:00:00 2001 From: mark goldman Date: Sun, 13 Aug 2017 14:40:11 -0400 Subject: [PATCH 018/111] Allow highPlimit calculations to use input tunneling parameters I modified when an error is called in KineticsJobs to be consistent with PressureDependentJobs so that tunneling objects can have starting values without throwing an error. --- rmgpy/cantherm/kinetics.py | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/rmgpy/cantherm/kinetics.py b/rmgpy/cantherm/kinetics.py index 6bd3dae955..7926b1c9b4 100644 --- a/rmgpy/cantherm/kinetics.py +++ b/rmgpy/cantherm/kinetics.py @@ -144,10 +144,12 @@ def generateKinetics(self,Tlist=None): tunneling.E0_TS = (self.reaction.transitionState.conformer.E0.value_si*0.001,"kJ/mol") tunneling.E0_prod = (sum([product.conformer.E0.value_si for product in self.reaction.products])*0.001,"kJ/mol") elif tunneling is not None: - raise ValueError('Unknown tunneling model {0!r}.'.format(tunneling)) - - logging.info('Generating {0} kinetics model for {0}...'.format(kineticsClass, self.reaction)) - + if tunneling.frequency is not None: + # Frequency was given by the user + pass + else: + raise ValueError('Unknown tunneling model {0!r} for reaction {1}.'.format(tunneling, self.reaction)) + logging.debug('Generating {0} kinetics model for {1}...'.format(kineticsClass, self.reaction)) if Tlist is None: Tlist = 1000.0/numpy.arange(0.4, 3.35, 0.05) klist = numpy.zeros_like(Tlist) From 1dc2dfd6b64873ca62a5c953b33ea59fad68cc07 Mon Sep 17 00:00:00 2001 From: mark goldman Date: Sun, 13 Aug 2017 14:44:08 -0400 Subject: [PATCH 019/111] add debug logging to pdep calculations This logging allows us to determine which methods are consistent and which are not. Actually having unittests in addition to this would be helpful, but none have been written yet. --- rmgpy/cantherm/kinetics.py | 2 ++ rmgpy/cantherm/pdep.py | 4 +++- rmgpy/cantherm/statmech.py | 2 ++ rmgpy/pdep/network.py | 8 +++++++- rmgpy/pdep/reaction.pyx | 11 +++++++++-- 5 files changed, 23 insertions(+), 4 deletions(-) diff --git a/rmgpy/cantherm/kinetics.py b/rmgpy/cantherm/kinetics.py index 7926b1c9b4..e953aa08fa 100644 --- a/rmgpy/cantherm/kinetics.py +++ b/rmgpy/cantherm/kinetics.py @@ -127,6 +127,8 @@ def execute(self, outputFile=None, plot=False): self.save(outputFile) if plot: self.plot(os.path.dirname(outputFile)) + logging.debug('Finished kinetics job for reaction {0}.'.format(self.reaction)) + logging.debug(repr(self.reaction)) def generateKinetics(self,Tlist=None): """ diff --git a/rmgpy/cantherm/pdep.py b/rmgpy/cantherm/pdep.py index a84392f112..6c48ebd869 100644 --- a/rmgpy/cantherm/pdep.py +++ b/rmgpy/cantherm/pdep.py @@ -238,6 +238,8 @@ def execute(self, outputFile, plot, format='pdf'): self.save(outputFile) if plot: self.plot(os.path.dirname(outputFile)) + logging.debug('Finished pdep job for reaction {0}.'.format(self.network.label)) + logging.debug(repr(self.network)) def generateTemperatureList(self): """ @@ -362,7 +364,7 @@ def fitInterpolationModels(self): order = len(reaction.reactants) kdata *= 1e6 ** (order-1) kunits = {1: 's^-1', 2: 'cm^3/(mol*s)', 3: 'cm^6/(mol^2*s)'}[order] - + logging.debug('Fitting master eqn data to kinetics for reaction {}.'.format(reaction)) reaction.kinetics = self.fitInterpolationModel(Tdata, Pdata, kdata, kunits) self.network.netReactions.append(reaction) diff --git a/rmgpy/cantherm/statmech.py b/rmgpy/cantherm/statmech.py index 222a147e97..98dc857332 100644 --- a/rmgpy/cantherm/statmech.py +++ b/rmgpy/cantherm/statmech.py @@ -174,6 +174,8 @@ def execute(self, outputFile=None, plot=False): self.load() if outputFile is not None: self.save(outputFile) + logging.debug('Finished statmech job for species {0}.'.format(self.species)) + logging.debug(repr(self.species)) def load(self): """ diff --git a/rmgpy/pdep/network.py b/rmgpy/pdep/network.py index 294fc65251..1fc096aa7a 100644 --- a/rmgpy/pdep/network.py +++ b/rmgpy/pdep/network.py @@ -215,6 +215,8 @@ def initialize(self, Tmin, Tmax, Pmin, Pmax, maximumGrainSize=0.0, minimumGrainC self.rmgmode = rmgmode self.calculateDensitiesOfStates() + logging.debug('Finished initialization for network {0}.'.format(self.label)) + logging.debug('The nework now has values of {0}'.format(repr(self))) def calculateRateCoefficients(self, Tlist, Plist, method, errorCheck=True): @@ -284,7 +286,9 @@ def calculateRateCoefficients(self, Tlist, Plist, method, errorCheck=True): logging.info(K[t,p,0:Nisom+Nreac+Nprod,0:Nisom+Nreac]) K[t,p,:,:] = 0 * K[t,p,:,:] self.K = 0 * self.K - + logging.debug('Finished calculating rate coefficients for network {0}.'.format(self.label)) + logging.debug('The nework now has values of {0}'.format(repr(self))) + logging.debug('Master equation matrix found for network {0} is {1}'.format(self.label, K)) return K def setConditions(self, T, P, ymB=None): @@ -370,6 +374,8 @@ def setConditions(self, T, P, ymB=None): # Update parameters that depend on temperature and pressure if necessary if temperatureChanged or pressureChanged: self.calculateCollisionModel() + logging.debug('Finished setting conditions for network {0}.'.format(self.label)) + logging.debug('The nework now has values of {0}'.format(repr(self))) def __getEnergyGrains(self, Emin, Emax, grainSize=0.0, grainCount=0): """ diff --git a/rmgpy/pdep/reaction.pyx b/rmgpy/pdep/reaction.pyx index 761996cc2e..a53b23b865 100644 --- a/rmgpy/pdep/reaction.pyx +++ b/rmgpy/pdep/reaction.pyx @@ -165,6 +165,8 @@ def calculateMicrocanonicalRateCoefficient(reaction, if reacDensStates[r,s] != 0: kf[r,s] = kr[r,s] * prodDensStates[r,s] / reacDensStates[r,s] kf *= C0inv**(len(reaction.reactants) - len(reaction.products)) + logging.debug('Finished finding microcanonical rate coefficients for path reaction {}'.format(reaction)) + logging.debug('The forward and reverse rates are found to be {0} and {1} respectively.'.format(kf, kr)) return kf, kr @@ -222,7 +224,9 @@ def applyRRKMTheory(transitionState, for r in range(Ngrains): if sumStates[r,s] > 0 and densStates[r,s] > 0: k[r,s] = sumStates[r,s] / densStates[r,s] * dE - + logging.debug('Finished applying RRKM for path transition state {}'.format(transitionState)) + logging.debug('The rate constant is found to be {}'.format(k)) + return k @cython.boundscheck(False) @@ -318,6 +322,8 @@ def applyInverseLaplaceTransformMethod(transitionState, else: raise Exception('Unable to use inverse Laplace transform method for non-Arrhenius kinetics or for n < 0.') + logging.debug('Finished applying inverse lapace transform for path transition state {}'.format(transitionState)) + logging.debug('The rate constant is found to be {}'.format(k)) return k @@ -383,6 +389,7 @@ def fitInterpolationModel(reaction, Tlist, Plist, K, model, Tmin, Tmax, Pmin, Pm logRMS = sqrt(logRMS / len(Tlist) / len(Plist)) if logRMS > 0.5: logging.warning('RMS error for k(T,P) fit = {0:g} for reaction {1}.'.format(logRMS, reaction)) - + logging.debug('Finished fitting model for path reaction {}'.format(reaction)) + logging.debug('The kinetics fit is {0!r}'.format(kinetics)) return kinetics From 092b27f8f93175fb34677554302104f2838c337a Mon Sep 17 00:00:00 2001 From: Mark Goldman Date: Mon, 14 Aug 2017 13:18:15 -0400 Subject: [PATCH 020/111] Raise error when fitToData does not have degrees of freedom RMG should not estimate kinetics if there are more parameters than data. This commit raises an exception if this occurs in either Chebyshev or Arrhenius classes. --- rmgpy/kinetics/arrhenius.pyx | 5 +++++ rmgpy/kinetics/chebyshev.pyx | 15 ++++++++++++++- rmgpy/kinetics/chebyshevTest.py | 18 +++++++++++++++++- 3 files changed, 36 insertions(+), 2 deletions(-) diff --git a/rmgpy/kinetics/arrhenius.pyx b/rmgpy/kinetics/arrhenius.pyx index 3bd7d811c6..1fd764af83 100644 --- a/rmgpy/kinetics/arrhenius.pyx +++ b/rmgpy/kinetics/arrhenius.pyx @@ -32,6 +32,7 @@ from libc.math cimport exp, log, sqrt, log10 cimport rmgpy.constants as constants import rmgpy.quantity as quantity +from rmgpy.exceptions import KineticsError ################################################################################ cdef class Arrhenius(KineticsModel): @@ -140,6 +141,10 @@ cdef class Arrhenius(KineticsModel): """ import numpy.linalg import scipy.stats + + assert len(Tlist) == len(klist), "length of temperatures and rates must be the same" + if len(Tlist) < 3+threeParams: + raise KineticsError('Not enough degrees of freedom to fit this Arrhenius expression') if threeParams: A = numpy.zeros((len(Tlist),3), numpy.float64) A[:,0] = numpy.ones_like(Tlist) diff --git a/rmgpy/kinetics/chebyshev.pyx b/rmgpy/kinetics/chebyshev.pyx index 1e45c93c33..7e598eb7f2 100644 --- a/rmgpy/kinetics/chebyshev.pyx +++ b/rmgpy/kinetics/chebyshev.pyx @@ -32,7 +32,8 @@ from libc.math cimport exp, log, sqrt, log10 cimport rmgpy.constants as constants import rmgpy.quantity as quantity - +import logging +from rmgpy.exceptions import KineticsError ################################################################################ cdef class Chebyshev(PDepKineticsModel): @@ -181,6 +182,18 @@ cdef class Chebyshev(PDepKineticsModel): cdef int t1, p1, t2, p2 cdef double T, P + if nT <= degreeT or nP <= degreeP: + raise KineticsError( + "The master equation data needs more temperature and pressure data "\ + "points than are placed into Chebyshev polynomial. Currently, the "\ + "data has {0} temperatures and the polynomial is set to have {1}. "\ + "The data has {2} pressures and the polynomial is set ot have {3}"\ + "".format(nT,degreeT,nP,degreeP)) + elif nT < 1.25*degreeT or nP < 1.25*degreeP: + logging.warning( + 'This Chebyshev fitting has few degrees of freedom and may not be '\ + 'accurate between data points. Consider increasing the number of '\ + 'temperature and pressure values in the fitting parameters.') # Set temperature and pressure ranges self.Tmin = (Tmin,"K") self.Tmax = (Tmax,"K") diff --git a/rmgpy/kinetics/chebyshevTest.py b/rmgpy/kinetics/chebyshevTest.py index 0b31c232a8..00447a9d87 100644 --- a/rmgpy/kinetics/chebyshevTest.py +++ b/rmgpy/kinetics/chebyshevTest.py @@ -36,7 +36,7 @@ import numpy from rmgpy.kinetics.chebyshev import Chebyshev - +from rmgpy.exceptions import KineticsError ################################################################################ class TestChebyshev(unittest.TestCase): @@ -153,7 +153,23 @@ def test_fitToData(self): for p in range(nP): kfit = chebyshev.getRateCoefficient(Tdata[t], Pdata[p]) * 1e6 self.assertAlmostEqual(kfit, kdata[t,p], delta=1e-4*kdata[t,p]) + + def test_fitToData2(self): + """ + Test the Chebyshev.fitToData() method throws error without enough degrees of freedom. + Here only 3 temperatures are given, but the polynomial desired has 6 parameters. + """ + Tdata = numpy.array([300,1200,2000]) + Pdata = numpy.array([1e5,3e5,1e6,3e7]) + nT = len(Tdata); nP = len(Pdata) + kdata = numpy.zeros((nT,nP)) + for t in range(nT): + for p in range(nP): + kdata[t,p] = self.chebyshev.getRateCoefficient(Tdata[t], Pdata[p]) + with self.assertRaises(KineticsError): + Chebyshev().fitToData(Tdata, Pdata, kdata, kunits="cm^3/(mol*s)", degreeT=12, degreeP=8, Tmin=300, Tmax=2000, Pmin=0.1, Pmax=10.) + def test_pickle(self): """ Test that a Chebyshev object can be pickled and unpickled with no loss From 2b1fd9c1dc892dc4c8a6e847ec61bd8c2a235bea Mon Sep 17 00:00:00 2001 From: MarkGoldman Date: Wed, 14 Feb 2018 16:05:07 -0500 Subject: [PATCH 021/111] Describe Network attributes in docstring This commit adds attributes grainSize, grainCount, and E0 to the docstring. --- rmgpy/pdep/network.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/rmgpy/pdep/network.py b/rmgpy/pdep/network.py index 1fc096aa7a..43b43eabfd 100644 --- a/rmgpy/pdep/network.py +++ b/rmgpy/pdep/network.py @@ -68,6 +68,9 @@ class Network: `Ngrains` The number of energy grains `NJ` The number of angular momentum grains ----------------------- ---------------------------------------------------- + `grainSize` Maximum size of separation between energies + `grainCount` Minimum number of descrete energies separated + `E0` A list of ground state energies of isomers, reactants, and products `activeKRotor` ``True`` if the K-rotor is treated as active, ``False`` if treated as adiabatic `activeJRotor` ``True`` if the J-rotor is treated as active, ``False`` if treated as adiabatic `rmgmode` ``True`` if in RMG mode, ``False`` otherwise From 88d620827528641282019d771c5be362bd8c3ecb Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 16 Jan 2018 16:42:51 -0500 Subject: [PATCH 022/111] Add hydrogen bond type hydrogen bonds correspond to the string 'H' and the order 0 --- rmgpy/molecule/group.py | 19 +++++++++++++++++++ rmgpy/molecule/molecule.py | 15 +++++++++++++-- 2 files changed, 32 insertions(+), 2 deletions(-) diff --git a/rmgpy/molecule/group.py b/rmgpy/molecule/group.py index 0920205974..41bfee17c1 100644 --- a/rmgpy/molecule/group.py +++ b/rmgpy/molecule/group.py @@ -627,6 +627,8 @@ def getOrderStr(self): values.append('T') elif value == 1.5: values.append('B') + elif value == 0: + values.append('H') else: raise TypeError('Bond order number {} is not hardcoded as a string'.format(value)) return values @@ -646,6 +648,8 @@ def setOrderStr(self, newOrder): values.append(3) elif value == 'B': values.append(1.5) + elif value == 'H': + values.append(0) else: # try to see if an float disguised as a string was input by mistake try: @@ -730,6 +734,21 @@ def isBenzene(self, wildcards = False): else: return abs(self.order[0]-1.5) <= 1e-9 and len(self.order) == 1 + def isHydrogenBond(self, wildcards = False): + """ + Return ``True`` if the bond represents a hydrogen bond or ``False`` if + not. If `wildcards` is ``False`` we return False anytime there is more + than one bond order, otherwise we return ``True`` if any of the options + are hydrogen bonds. + """ + if wildcards: + for order in self.order: + if abs(order) <= 1e-9: + return True + else: return False + else: + return abs(self.order[0]) <= 1e-9 and len(self.order) == 1 + def __changeBond(self, order): """ Update the bond group as a result of applying a CHANGE_BOND action, diff --git a/rmgpy/molecule/molecule.py b/rmgpy/molecule/molecule.py index 115e562875..531fe65e28 100644 --- a/rmgpy/molecule/molecule.py +++ b/rmgpy/molecule/molecule.py @@ -512,6 +512,8 @@ def getOrderStr(self): return 'D' elif self.isTriple(): return 'T' + elif self.isHydrogenBond(): + return 'H' else: raise ValueError("Bond order {} does not have string representation.".format(self.order)) @@ -527,6 +529,8 @@ def setOrderStr(self, newOrder): self.order = 3 elif newOrder == 'B': self.order = 1.5 + elif newOrder == 'H': + self.order = 0 else: # try to see if an float disguised as a string was input by mistake try: @@ -564,7 +568,7 @@ def copy(self): def isOrder(self, otherOrder): """ - Return ``True`` if the bond represents a single bond or ``False`` if + Return ``True`` if the bond is of order otherOrder or ``False`` if not. This compares floats that takes into account floating point error NOTE: we can replace the absolute value relation with math.isclose when @@ -600,7 +604,14 @@ def isBenzene(self): not. """ return self.isOrder(1.5) - + + def isHydrogenBond(self): + """ + Return ``True`` if the bond represents a hydrogen bond or ``False`` if + not. + """ + return self.isOrder(0) + def incrementOrder(self): """ Update the bond as a result of applying a CHANGE_BOND action to From c96b88513a44bd4c9830245a24c00f9f76844564 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 16 Jan 2018 17:16:04 -0500 Subject: [PATCH 023/111] functions for generating H-bonded structures also added removeHBonds for removing H-bonds from structures --- rmgpy/molecule/molecule.py | 75 +++++++++++++++++++++++++++++++++++++- 1 file changed, 74 insertions(+), 1 deletion(-) diff --git a/rmgpy/molecule/molecule.py b/rmgpy/molecule/molecule.py index 531fe65e28..77a69d3314 100644 --- a/rmgpy/molecule/molecule.py +++ b/rmgpy/molecule/molecule.py @@ -43,6 +43,7 @@ import urllib from collections import OrderedDict import itertools +from copy import deepcopy import element as elements try: @@ -51,6 +52,7 @@ pass from .graph import Vertex, Edge, Graph, getVertexConnectivityValue import rmgpy.molecule.group as gr +from rmgpy.molecule.pathfinder import find_shortest_path from .atomtype import AtomType, atomTypes, getAtomType, AtomTypeError import rmgpy.constants as constants import rmgpy.molecule.parser as parser @@ -1466,7 +1468,78 @@ def toAdjacencyList(self, label='', removeH=False, removeLonePairs=False, oldSty from .adjlist import toAdjacencyList result = toAdjacencyList(self.vertices, self.multiplicity, label=label, group=False, removeH=removeH, removeLonePairs=removeLonePairs, oldStyle=oldStyle) return result - + + def find_H_bonds(self): + """ + generates a list of (new-existing H bonds ignored) possible Hbond coordinates [(i1,j1),(i2,j2),...] where i and j values + correspond to the indexes of the atoms involved, Hbonds are allowed if they meet + the following constraints: + 1) between a H and [O,N] atoms + 2) the hydrogen is covalently bonded to an O or N + 3) the Hydrogen bond must complete a ring with at least 5 members + 4) An atom can only be hydrogen bonded to one other atom + """ + potBonds = [] + + ONatoms = [a for a in self.atoms if a.isOxygen() or a.isNitrogen()] + ONinds = [n for n,a in enumerate(self.atoms) if a.isOxygen() or a.isNitrogen()] + + for i,atm1 in enumerate(self.atoms): + if atm1.atomType.label == 'H': + atm_covs = [q for q in atm1.bonds.keys()] + if len(atm_covs) > 1: #H is already H bonded + continue + else: + atm_cov = atm_covs[0] + if (atm_cov.isOxygen() or atm_cov.isNitrogen()): #this H can be H-bonded + for k,atm2 in enumerate(ONatoms): + if all([q.order != 0 for q in atm2.bonds.values()]): #atm2 not already H bonded + dist = len(find_shortest_path(atm1,atm2))-1 + if dist > 3: + j = ONinds[k] + potBonds.append((i,j)) + return potBonds + + def generate_H_bonded_structures(self): + """ + generates a list of Hbonded molecular structures in addition to the + constraints on Hydrogen bonds applied in the find_H_Bonds function + the generated structures are constrained to: + 1) An atom can only be hydrogen bonded to one other atom + 2) Only two H-bonds can exist in a given molecule + the second is done to avoid explosive growth in the number of + structures as without this constraint the number of possible + structures grows 2^n where n is the number of possible H-bonds + """ + structs = [] + Hbonds = self.find_H_bonds() + for i,bd1 in enumerate(Hbonds): + molc = deepcopy(self) + molc.addBond(Bond(molc.atoms[bd1[0]],molc.atoms[bd1[1]],order=0)) + structs.append(molc) + for j,bd2 in enumerate(Hbonds): + if j Date: Wed, 17 Jan 2018 11:25:27 -0500 Subject: [PATCH 024/111] add tests for hydrogen bonding manipulations --- rmgpy/molecule/moleculeTest.py | 32 +++++++++++++++++++++++++++++++- 1 file changed, 31 insertions(+), 1 deletion(-) diff --git a/rmgpy/molecule/moleculeTest.py b/rmgpy/molecule/moleculeTest.py index eea0f97013..c04dd035b1 100644 --- a/rmgpy/molecule/moleculeTest.py +++ b/rmgpy/molecule/moleculeTest.py @@ -658,6 +658,9 @@ def setUp(self): """ self.molecule.append(Molecule().fromAdjacencyList(self.adjlist_2,saturateH=True)) + + self.mHBonds = Molecule().fromSMILES('C(NC=O)OO') + def testClearLabeledAtoms(self): """ Test the Molecule.clearLabeledAtoms() method. @@ -988,7 +991,34 @@ def testAdjacencyList(self): molecule2 = Molecule().fromSMILES('C=CC=C[CH]C') self.assertTrue(molecule1.isIsomorphic(molecule2)) self.assertTrue(molecule2.isIsomorphic(molecule1)) - + + def test_generate_H_bonded_structures(self): + """ + Test that the correct set of Hydrogen Bonded structures are generated + """ + correctSet = ['1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S}\n2 N u0 p1 c0 {1,S} {3,S} {8,S}\n3 C u0 p0 c0 {2,S} {9,D} {10,S}\n4 O u0 p2 c0 {1,S} {5,S}\n5 O u0 p2 c0 {4,S} {8,H} {11,S}\n6 H u0 p0 c0 {1,S}\n7 H u0 p0 c0 {1,S}\n8 H u0 p0 c0 {2,S} {5,H}\n9 O u0 p2 c0 {3,D}\n10 H u0 p0 c0 {3,S}\n11 H u0 p0 c0 {5,S}\n', + '1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S}\n2 N u0 p1 c0 {1,S} {3,S} {8,S} {11,H}\n3 C u0 p0 c0 {2,S} {9,D} {10,S}\n4 O u0 p2 c0 {1,S} {5,S}\n5 O u0 p2 c0 {4,S} {11,S}\n6 H u0 p0 c0 {1,S}\n7 H u0 p0 c0 {1,S}\n8 H u0 p0 c0 {2,S}\n9 O u0 p2 c0 {3,D}\n10 H u0 p0 c0 {3,S}\n11 H u0 p0 c0 {2,H} {5,S}\n', + '1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S}\n2 N u0 p1 c0 {1,S} {3,S} {8,S} {11,H}\n3 C u0 p0 c0 {2,S} {9,D} {10,S}\n4 O u0 p2 c0 {1,S} {5,S}\n5 O u0 p2 c0 {4,S} {8,H} {11,S}\n6 H u0 p0 c0 {1,S}\n7 H u0 p0 c0 {1,S}\n8 H u0 p0 c0 {2,S} {5,H}\n9 O u0 p2 c0 {3,D}\n10 H u0 p0 c0 {3,S}\n11 H u0 p0 c0 {2,H} {5,S}\n', + '1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S}\n2 N u0 p1 c0 {1,S} {3,S} {8,S}\n3 C u0 p0 c0 {2,S} {9,D} {10,S}\n4 O u0 p2 c0 {1,S} {5,S}\n5 O u0 p2 c0 {4,S} {11,S}\n6 H u0 p0 c0 {1,S}\n7 H u0 p0 c0 {1,S}\n8 H u0 p0 c0 {2,S}\n9 O u0 p2 c0 {3,D} {11,H}\n10 H u0 p0 c0 {3,S}\n11 H u0 p0 c0 {5,S} {9,H}\n', + '1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S}\n2 N u0 p1 c0 {1,S} {3,S} {8,S}\n3 C u0 p0 c0 {2,S} {9,D} {10,S}\n4 O u0 p2 c0 {1,S} {5,S}\n5 O u0 p2 c0 {4,S} {8,H} {11,S}\n6 H u0 p0 c0 {1,S}\n7 H u0 p0 c0 {1,S}\n8 H u0 p0 c0 {2,S} {5,H}\n9 O u0 p2 c0 {3,D} {11,H}\n10 H u0 p0 c0 {3,S}\n11 H u0 p0 c0 {5,S} {9,H}\n'] + + mols = [Molecule().fromAdjacencyList(k) for k in correctSet] + + self.assertEqual(set(mols),set(self.mHBonds.generate_H_bonded_structures())) + + def test_remove_H_bonds(self): + """ + test that remove HBonds removes all hydrogen bonds from a given molecule + """ + testMol = self.mHBonds.generate_H_bonded_structures()[0] + testMol.remove_H_bonds() + + for i,atm1 in enumerate(testMol.atoms): + for j,atm2 in enumerate(testMol.atoms): + if j Date: Thu, 15 Feb 2018 15:58:29 -0500 Subject: [PATCH 025/111] fix uncertainty parsing issue comments of the form: From training reaction 8 for rate rule C_rad/H2/Cs;HCO Exact match found for rate rule [C_rad/H2/Cs;HCO] Euclidian distance = 0 family: CO_Disproportionation result in C_rad/H2/Cs;HCO being set in rateRuleString instead of [C_rad/H2/Cs;HCO], which threw off the parser this commit differentiates between the two possible rateRuleString formats --- rmgpy/data/kinetics/family.py | 7 ++++++- 1 file changed, 6 insertions(+), 1 deletion(-) diff --git a/rmgpy/data/kinetics/family.py b/rmgpy/data/kinetics/family.py index 57dc45e5a7..98e8fccc8b 100644 --- a/rmgpy/data/kinetics/family.py +++ b/rmgpy/data/kinetics/family.py @@ -2355,7 +2355,12 @@ def extractSourceFromComments(self, reaction): # The rate rule string is right after the phrase 'for rate rule' rateRuleString = fullCommentString.split("for rate rule",1)[1].split()[0] - templateLabel = re.split(regex, rateRuleString)[1] + + if rateRuleString[0] == '[': + templateLabel = re.split(regex, rateRuleString)[1] + else: + templateLabel = rateRuleString #if has the line 'From training reaction # for rate rule node1;node2' + template = self.retrieveTemplate(templateLabel.split(';')) rules, trainingEntries = self.getSourcesForTemplate(template) From 57052417de3cbf75e39eab55bb5771807cf36a1c Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Mon, 26 Feb 2018 11:23:29 -0500 Subject: [PATCH 026/111] Change the 'from training reaction' comment so it doesn't use the same words as the main part of the kinetics comment --- rmgpy/data/kinetics/family.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/rmgpy/data/kinetics/family.py b/rmgpy/data/kinetics/family.py index 98e8fccc8b..1822a607c9 100644 --- a/rmgpy/data/kinetics/family.py +++ b/rmgpy/data/kinetics/family.py @@ -1067,7 +1067,7 @@ def addKineticsRulesFromTrainingSet(self, thermoDatabase=None): shortDesc="Rate rule generated from training reaction {0}. ".format(entry.index) + entry.shortDesc, longDesc="Rate rule generated from training reaction {0}. ".format(entry.index) + entry.longDesc, ) - new_entry.data.comment = "From training reaction {1} for rate rule {0}".format(';'.join([g.label for g in template]), entry.index) + new_entry.data.comment = "From training reaction {1} used for {0}".format(';'.join([g.label for g in template]), entry.index) new_entry.data.A.value_si /= entry.item.degeneracy try: @@ -1115,7 +1115,7 @@ def addKineticsRulesFromTrainingSet(self, thermoDatabase=None): shortDesc="Rate rule generated from training reaction {0}. ".format(entry.index) + entry.shortDesc, longDesc="Rate rule generated from training reaction {0}. ".format(entry.index) + entry.longDesc, ) - new_entry.data.comment = "From training reaction {1} for rate rule {0}".format(';'.join([g.label for g in template]), entry.index) + new_entry.data.comment = "From training reaction {1} used for {0}".format(';'.join([g.label for g in template]), entry.index) new_entry.data.A.value_si /= new_degeneracy try: From 14a18b354a256aed63c577457a59e763d61065f4 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Mon, 26 Feb 2018 11:27:16 -0500 Subject: [PATCH 027/111] fix test comment This changes the comment so it is in the format of what RMG would generate now --- rmgpy/chemkinTest.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rmgpy/chemkinTest.py b/rmgpy/chemkinTest.py index 790fc89215..fbf26b3380 100644 --- a/rmgpy/chemkinTest.py +++ b/rmgpy/chemkinTest.py @@ -393,7 +393,7 @@ def setUpClass(self): Reaction index: Chemkin #2; RMG #4 Template reaction: R_Recombination Flux pairs: [CH3], CC; [CH3], CC; -From training reaction 21 for rate rule [C_rad/H2/Cs;C_methyl] +From training reaction 21 used for C_rad/H2/Cs;C_methyl Exact match found for rate rule [C_rad/H2/Cs;C_methyl] Euclidian distance = 0 """] From 5f2e57be6742391c09e87d620a09ae9d9cf5459d Mon Sep 17 00:00:00 2001 From: Max Liu Date: Mon, 5 Feb 2018 23:05:21 -0500 Subject: [PATCH 028/111] Revamp documentation site theme Use classic theme with custom color scheme Add custom.css with minimal additions Replace RMG logo Disable custom sidebar --- documentation/source/_static/custom.css | 12 ++++++ .../source/_static/rmg-logo-small.png | Bin 9367 -> 3526 bytes documentation/source/_templates/layout.html | 31 +-------------- .../source/_templates/sourcelink.html | 11 ++++-- documentation/source/conf.py | 37 +++++++++++++++--- 5 files changed, 53 insertions(+), 38 deletions(-) create mode 100644 documentation/source/_static/custom.css diff --git a/documentation/source/_static/custom.css b/documentation/source/_static/custom.css new file mode 100644 index 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zgXg|opHQ7qLfSquQvbKY%maSuBa2w?3yNl3qPANP*IL4YU>V4RrKr*^#t zwI3Hi*HA7ub5;teL0CjYc`zqV*NO~g%|yxVxm@|IFt^in-ftfnVP@Wddb;&gQsmdU zUao)paaL+lgTO8Z@cb_r^8KM)?!)!39nTs~TK4fvF82a6U)w;dPgSZ94QI2rZ66u= zwLYVIXK0d74=_A9_O4UMVTF*x{hBD&%&Sa}6RtpLhr+Q&X` zO9)Z_er)^5$dy5()agFTivswQGx2Mvw=K>Z%H`@_?AitmtqaQraK}(CcjuYt>Hfcb z6gZsCew3N-38M2KgZcWQkrDT-;z|D&BWK`VBKi@4%ZGBg-v;3BID@&;{{s=LRlNNU R9ZvuN002ovPDHLkV1hYRozegR diff --git a/documentation/source/_templates/layout.html b/documentation/source/_templates/layout.html index f9b27a9d06..c45427b1bf 100644 --- a/documentation/source/_templates/layout.html +++ b/documentation/source/_templates/layout.html @@ -11,39 +11,12 @@ {% endblock %} {% block rootrellink %} -

  • Documentation {{ release }} »
    • +
  • RMG »
    • +
  • {{ release }} Documentation »
    • {% endblock %} -{%- block header %} -
    -  -
    -{%- endblock %} - {%- block sidebarlogo %} {%- endblock %} - -{%- block relbar1 %}{% endblock %} - - {%- block document %} -
    - {%- if render_sidebar %} -
    - {%- endif %} -
    - {{ relbar() }} - {% block body %} {% endblock %} -
    - {%- if render_sidebar %} -
    - {%- endif %} -
    - {%- endblock %} - -{%- block relbar2 %}{% endblock %} - - - diff --git a/documentation/source/_templates/sourcelink.html b/documentation/source/_templates/sourcelink.html index f4eda6dca9..2a1ee0fe83 100644 --- a/documentation/source/_templates/sourcelink.html +++ b/documentation/source/_templates/sourcelink.html @@ -8,7 +8,12 @@ :license: BSD, see LICENSE for details. #} {%- if show_source and sourcename %} - -

    Edit this page

    +
    +

    {{ _('This Page') }}

    + +
    {%- endif %} diff --git a/documentation/source/conf.py b/documentation/source/conf.py index 37a8018bb4..a68e902f2d 100644 --- a/documentation/source/conf.py +++ b/documentation/source/conf.py @@ -102,20 +102,43 @@ # Theme options are theme-specific and customize the look and feel of a theme # further. For a list of options available for each theme, see the # documentation. -#html_theme_options = {} +html_theme_options = { + 'sidebarwidth': 250, + # 'collapsiblesidebar': True, + 'footerbgcolor': '#404040', # Background color for the footer line. + 'footertextcolor': '#FFFFFF', # Text color for the footer line. + 'sidebarbgcolor': '#404040', # Background color for the sidebar. + 'sidebarbtncolor': '#505050', # Background color for the sidebar collapse button (used when collapsiblesidebar is True). + 'sidebartextcolor': '#FFFFFF', # Text color for the sidebar. + 'sidebarlinkcolor': '#F04040', # Link color for the sidebar. + 'relbarbgcolor': '#303030', # Background color for the relation bar. + 'relbartextcolor': '#FFFFFF', # Text color for the relation bar. + 'relbarlinkcolor': '#F04040', # Link color for the relation bar. + 'bgcolor': '#FFFFFF', # Body background color. + 'textcolor': '#000000', # Body text color. + 'linkcolor': '#F04040', # Body link color. + 'visitedlinkcolor': '#F02020', # Body color for visited links. + 'headbgcolor': '#E0E0E0', # Background color for headings. + 'headtextcolor': '#404040', # Text color for headings. + 'headlinkcolor': '#F04040', # Link color for headings. + 'codebgcolor': '#FAF0F0', # Background color for code blocks. + 'codetextcolor': '#000000', # Default text color for code blocks, if not set differently by the highlighting style. + 'bodyfont': 'sans-serif', # Font for normal text. + 'headfont': 'sans-serif', # Font for headings. +} # stylesheet to use -html_style = 'rmg.css' +html_style = 'custom.css' # Add any paths that contain custom themes here, relative to this directory. #html_theme_path = [] # The name for this set of Sphinx documents. If None, it defaults to # " v documentation". -#html_title = None +html_title = 'RMG-Py 2.1.0 Documentation' # A shorter title for the navigation bar. Default is the same as html_title. -#html_short_title = None +html_short_title = '2.1.0 Documentation' # The name of an image file (relative to this directory) to place at the top # of the sidebar. @@ -140,7 +163,9 @@ #html_use_smartypants = True # Custom sidebar templates, maps document names to template names. -html_sidebars = {'**': ['localtoc.html', 'searchbox.html', 'sourcelink.html', 'customsidebar.html']} +html_sidebars = { + 'index': ['globaltoc.html', 'searchbox.html'], +} # Additional templates that should be rendered to pages, maps page names to # template names. @@ -179,7 +204,7 @@ # If true, documentation source files will be copied to the build directory, # and a link to view the source for the current page will be available in the # sidebar. Default is True. -html_copy_source = True +#html_copy_source = True # -- Options for LaTeX output -------------------------------------------------- From 904e269937d5253d380f81da3ff4d7f452330b9e Mon Sep 17 00:00:00 2001 From: Max Liu Date: Wed, 7 Feb 2018 18:10:15 -0500 Subject: [PATCH 029/111] Redesign documentation sidebar Add links to RMG website and RMG github --- documentation/source/_static/custom.css | 46 ++++++++++- documentation/source/_static/github-icon.png | Bin 0 -> 5703 bytes documentation/source/_static/rmg-icon.png | Bin 0 -> 5082 bytes .../source/_templates/customsidebar.html | 73 ------------------ documentation/source/_templates/layout.html | 58 ++++++++++++-- 5 files changed, 98 insertions(+), 79 deletions(-) create mode 100644 documentation/source/_static/github-icon.png create mode 100644 documentation/source/_static/rmg-icon.png delete mode 100644 documentation/source/_templates/customsidebar.html diff --git a/documentation/source/_static/custom.css b/documentation/source/_static/custom.css index 5d21c9066f..63bb2f3bdf 100644 --- a/documentation/source/_static/custom.css +++ b/documentation/source/_static/custom.css @@ -2,7 +2,7 @@ div.sidebarlogo { text-align: center; - padding: 10px 15px 20px 10px; + padding: 20px; } pre { @@ -10,3 +10,47 @@ pre { border-left: none; border-right: none; } + +div.sphinxsidebarwrapper { + padding: 0; +} + +#sidebar .icon { + float: left; + width: 40px; + padding: 5px; +} + +#sidebar div.menuitem { + padding: 5px; +} + +#sidebar div.menutext { + text-align: left; + margin-left: 50px; + padding: 1px 5px; +} + +#sidebar div.menutitle { + color: #F04040; + font-size: 125%; + vertical-align: bottom; +} + +#sidebar div.menudesc { + color: #FFFFFF; + font-size: 90%; + vertical-align: top; +} + +#rmgsidebar a { + text-decoration: none; +} + +#rmgsidebar div.menuitem { + min-height: 50px; +} + +#rmgsidebar div.menuitem:hover { + background-color: #606060; +} diff --git a/documentation/source/_static/github-icon.png b/documentation/source/_static/github-icon.png new file mode 100644 index 0000000000000000000000000000000000000000..119a56e22fa5c60ddac92ecc0531d36396588fb2 GIT binary patch literal 5703 zcmV-N7P#q&P)@tEHu&5vuYKCL!`D z(ra7simfR0iq>njTm_1?X#G?|!4DrS+$#1{MG&#(+E0^1v5_Fj8!!evfvVWAVcK0*LrWMBw@ zAp{Hna~6oQ03-uQ0FcsFr3rwq?Y}i(u3@560ICV7Hi1u}X&?6~DXEXe^;iYP+JJDW zD=4@YrkM|-0x*w3z?qTY2$(BCR0d5e%_u2393edsA?_V}Zrr%E1iSs~0B&dId=TZv z$dsc5l!0iQm-*csx4SV$c7#M+I+g)(!Q~n&nC}D8y#P{UZPO*Rf@q6rnj12SwvyYe z$J(Gvi7Us}O_(qgHrw~Wd@q0jv9>2fPJ($O6TOt_c2~#Rn0DgAv2_In*TOIsf@m%P zE!Or(!E8c^cWj37Oj>#QC$TmsrjD(hG-)K6=93iYp|)7sVj0XP6a7IjKj+-BV^6Hi zh>2s*7ZeQ83}YpTX2!~fD8K-I?YG;X$lkW?RJ4^xwNcsS(&~W!Cg$frlpampF{Fus z7c#Q5mr`-DFIq~Y=Ga=7YrFt{0boS5bjB6TRYHhI(#y(rMMGW09m}Ie**&SL%a~|> zH1x$e45AmD9?y@cveF+(MG~I|2}FT^qV48nngDa) zUwpCM@ArQrd)KZ8D}-6%*!n3``mopgI{;&>kQXi@CkM7+!ypC?g2>HZ?Ic zXTYi5VVYo%2j=P1FpeLGdF&X>ni7}L`}_(0hJWygA4uB%L- z9Ke@UWrYf*r$ZY(8d_c+w7fis0oKkJm?us^|L7y=`}RTKyBFMGNhb;kX8xOvXkxnC zeO^V5l4DQJn30^^&`^SC^i(0B<>evajyqrLrSg9p*Hcrm!H&MJ`~JAs>m#WDwd#?}Fk!y>1OoE)UC zS@SRBQ~O2xeYS6} z>h5HZJ(hr{VZmE)()YgiZ>M%ZyX6)nKKP&&qDUCV;+{@+>sXJ=H4Mz(P}QuB8H0px zD2ut`aLk+;n0i!arYArDi`|{*c9h*9dWsYS-9*2BNPg<6o+B8#L9eJl%j(sD-3~Ee z0JM=KVIMOFV(?%UQ!K|kdKCVO3g}f;Fi)HSbR9{LJqGR8TSF5-grtQFVf_8?F#q{a z6;o^`un551E-EfPP+M4-D|G!I0PNE0h>*H^b=aRZ&Cfmy|BfA9j@yP0hvUvWVJ|57 zJa#GC7zX^MrSNXv4CBCoE~o7-7m}ZOCM=Qq#~-8V@yAt1r~C|Df9W`KmsS#n@hDWB z3Ls(n^zgq`bshSj|J>~< zd?C_Cj6lLv@zez)WyDTu?-)N zq$i$$ZRpTW$GM>aMs+pJ6DPpu&cUp$1=rVuTUstQIyoFbLINlw10pjMl${+2ej7X( zl-haWym9z2T2`*?(V3T$`pPS?U3XnbWiQ%XSBHk#vsL4&PCB!*2UBse(SD%QGuD%z ze><3^oeBVn4?QFm!eSgc6nfbM2hccg9vpYy4bitR^r|WtRaMH3Tyr}zp#J=M7l7^U2Rb>{WWG=3`$h~NEPZR? zaGj#-@V@z`l&+pI&z^<3eS6?`F9FxoNYzW2J{{iTVwlH|OVtMeV!jU@9DDH@d)DPj zCE!1#B?CzO_P4`&3+_k+LrbCtH%bN-3IWHx_p0dz?mFvoU3`{YbgU!bRO#$2qF=wj zTdTBy7`^RUiR6zO01^rdA+Ek!MSF?^xTF1#j;(pSid4s}S%6JGjRa*`8ki9il&(S3 z;JD`=CH)LcYX5)H;h;-aASETiURbDPlx@%;rTX!J>NVJ>Oi`O8V7_?E6aY}~a(w}S z^ze>-;zZ?H3vtagO7-IbamnXbxKLsuwA*e|5J1;laJhy6ZH{H;d=-Q2lP9ZG2LOod zY}mf=1!Xz0!glSomW0hF+^+OQ1c(ZN_FJ(K(vB55IhI5i8ix-nz3#^v^TY`lht>0F zYB${kan)7w0@^yMX!}EYQI$4!tkT;c0C00Nnt$>WuvcoCN?gERZy<0@^|MWg&?ghR zftbevfn<~!PTl;y-4^W;giy!fKB9HllT8d@`LTDpJ`BOyDX zP6X`+wKzB9uYZNVv{Xq(JmD`X33+U}C$zjgmAfF>o12FVGR^B{CD^XHCa`K;fz}Nh z;xTQ2Jj`f);|(Pdl$i;e!W^_gbiIH=hHl%JzbvgB0L;^;q3?-V9?6KI@7@jb%o!ya ziXpl~1uHyXRih65Wo1`ZZ*7Meez#jmgi6~A=AnWV5?srV7hski;8g9g#=(P1_2U`i6SZ8_Hnq0R64Kezh#>m*mDbD`E?Bu(DemBg2C&B? zU0?L;C;w*5oFxFHNmaJll&0Fu3m2s8UM{f8HLA2PQJO$tv!U=&oj+}DRjYp)z%4Cm z0%Y5m*&*#%Qg!T=FtHvCh52bfp^b?g@~x}tn0QO^69JUd7%BWP1OofKg^%LE|CN-U zphr}%QU2x0EALpvfd%T*NBPGQ*APKuW~#|B!_M2)uG=dB$VDm}M({Gd>2^3k85v44 z;u&$(Re)V-L4~|y0gnJ66%5PrN-tt{*3x)F^zW}ML%NNbYXq3(qMUVI`F5;*DQcN; zqmE7W+6+T}aWqklXxkJwe3)TMM!vVBIy)54*uL@=rTXUi^U@uMfKviMwXAYhTiXe3 z)TsDRgeimFt{exZvToJ{ss#Z@Wd#_D!Dp0~c15N!u-|+$C?zF$!Co*=oKUHLM3{i| z6pQiMXDZ480103FnzD>|!*0Pf8J~VCT~`nt6r7Y)g}}~GV>imlt=!uj1IYPAUK(qqOu8B%iZJbv4YR(qBxS5CaDyW%cUIs^^N_T%^4Cq9sF! 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    Database
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    Browse the RMG database of chemical and kinetic parameters
    -
    - Create Input File - -
    Create Input File
    -
    Online form for making an RMG input file
    -
    - Molecule Search - -
    Molecule Search
    -
    Draw a molecule from its adjlist and search or estimate its properties
    -
    - Kinetics Search - -
    Kinetics Search
    -
    Search or estimate kinetics of a chemical reaction
    -
    - Solvation Search - -
    Solvation Search
    -
    Search or estimate solvation properties of solvent and a solute
    -
    - Pressure Dependent Networks - -
    Pressure Dependent Networks
    -
    CanTherm pdep kinetic calculations
    -
    - Simulation & Tools - -
    Other RMG Tools
    -
    Additional tools to supplement RMG
    -
    - -

    diff --git a/documentation/source/_templates/layout.html b/documentation/source/_templates/layout.html index c45427b1bf..eb1f46a9f7 100644 --- a/documentation/source/_templates/layout.html +++ b/documentation/source/_templates/layout.html @@ -15,8 +15,56 @@
  • {{ release }} Documentation »
    • {% endblock %} -{%- block sidebarlogo %} - -{%- endblock %} +{%- block sidebar2 %} + {%- if render_sidebar %} + + {%- endif %} +{% endblock %} From 3fb5fd11811d243772e2dff31f7be0937330327a Mon Sep 17 00:00:00 2001 From: Max Liu Date: Wed, 7 Feb 2018 18:15:55 -0500 Subject: [PATCH 030/111] Update documentation copyright date --- documentation/source/conf.py | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/documentation/source/conf.py b/documentation/source/conf.py index a68e902f2d..901f059bcb 100644 --- a/documentation/source/conf.py +++ b/documentation/source/conf.py @@ -42,8 +42,10 @@ master_doc = 'contents' # General information about the project. +import datetime +year = datetime.datetime.now().year project = u'RMG Py' -copyright = u'2002-2017, William H. Green, Richard H. West, and the RMG Team' +copyright = u'2002-{0}, William H. Green, Richard H. West, and the RMG Team'.format(year) # The version info for the project you're documenting, acts as replacement for # |version| and |release|, also used in various other places throughout the From 8e502079b38c34cffc6c9b73d4f5b1f135dab06b Mon Sep 17 00:00:00 2001 From: Max Liu Date: Wed, 7 Feb 2018 18:20:03 -0500 Subject: [PATCH 031/111] Clean up documentation static files Remove old files Add pdf of new logo --- documentation/source/_static/RMG-logo.pdf | Bin 644067 -> 0 bytes .../source/_static/database-logo-small.png | Bin 3329 -> 0 bytes .../source/_static/documentation-icon.png | Bin 8785 -> 0 bytes .../source/_static/groupdraw-logo-small.png | Bin 31395 -> 0 bytes .../source/_static/input-logo-small.png | Bin 8743 -> 0 bytes .../_static/kinetics-search-logo-small.png | Bin 1556 -> 0 bytes .../_static/moleculedraw-logo-small.png | Bin 2086 -> 0 bytes .../source/_static/pdep-logo-small.png | Bin 8164 -> 0 bytes documentation/source/_static/rmg-logo-big.pdf | Bin 0 -> 1655 bytes documentation/source/_static/rmg.css | 318 ------------------ .../_static/solvation-search-logo-small.png | Bin 15776 -> 0 bytes documentation/source/_static/tools-icon.png | Bin 18539 -> 0 bytes documentation/source/conf.py | 2 +- 13 files changed, 1 insertion(+), 319 deletions(-) delete mode 100644 documentation/source/_static/RMG-logo.pdf delete mode 100644 documentation/source/_static/database-logo-small.png delete mode 100644 documentation/source/_static/documentation-icon.png delete mode 100644 documentation/source/_static/groupdraw-logo-small.png delete mode 100644 documentation/source/_static/input-logo-small.png delete mode 100644 documentation/source/_static/kinetics-search-logo-small.png delete mode 100644 documentation/source/_static/moleculedraw-logo-small.png delete mode 100644 documentation/source/_static/pdep-logo-small.png create mode 100755 documentation/source/_static/rmg-logo-big.pdf delete mode 100644 documentation/source/_static/rmg.css delete mode 100644 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zs8Ea|5rI5HiVTSysrSi8s8W-?Q>B%T#QGc#&{!yjqF-Prx}jeL8h0Gs zj5CA;^<3UieSH{h-Mv2YZ|jws^}#AFe>B$Qa8Slt1!&xVoBsU7^R+_JkbV7hDTySR z5(ZM$6RA*Fg(@|kJ1Fg_nave!VWE=4KSeqlII!r^H?T}I~!4UNEtima@0G|uNR=r(;^oT6{$mM;1MzD)w*Ch$MYq=t#fX{!000_vMObt}b#!QN oasX9qWnp9>Q+acAWo>gTAW3dxF3BA}b^rhX07*qoM6N<$g7C`&QUCw| diff --git a/documentation/source/conf.py b/documentation/source/conf.py index 901f059bcb..a10a5e7d8d 100644 --- a/documentation/source/conf.py +++ b/documentation/source/conf.py @@ -227,7 +227,7 @@ # The name of an image file (relative to this directory) to place at the top of # the title page. -latex_logo = '_static/RMG-logo.pdf' +latex_logo = '_static/rmg-logo-big.pdf' # For "manual" documents, if this is true, then toplevel headings are parts, # not chapters. From b5f7e62a2da3dca3cd74a8d382ad03855eab1625 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Wed, 7 Feb 2018 19:01:54 -0500 Subject: [PATCH 032/111] Fix miscellaneous documentation compiling issues Add napoleon extention for interpreting Google style docstrings Fix some improperly formatted tables --- documentation/source/conf.py | 2 +- .../source/reference/cantherm/geometry.rst | 5 -- .../source/reference/molecule/atomtype.rst | 14 +++--- documentation/source/users/cantherm/input.rst | 4 +- .../source/users/cantherm/input_pdep.rst | 4 +- .../users/rmg/database/introduction.rst | 2 +- rmgpy/data/kinetics/family.py | 47 ++++++++++--------- rmgpy/molecule/atomtype.py | 4 +- rmgpy/molecule/element.py | 22 ++++----- rmgpy/molecule/resonance.py | 7 +-- rmgpy/reaction.py | 4 +- rmgpy/solver/simple.pyx | 11 +++-- rmgpy/statmech/conformer.pyx | 16 ++++--- 13 files changed, 74 insertions(+), 68 deletions(-) delete mode 100644 documentation/source/reference/cantherm/geometry.rst diff --git a/documentation/source/conf.py b/documentation/source/conf.py index a10a5e7d8d..5b334ba2b8 100644 --- a/documentation/source/conf.py +++ b/documentation/source/conf.py @@ -27,7 +27,7 @@ # Add any Sphinx extension module names here, as strings. They can be extensions # coming with Sphinx (named 'sphinx.ext.*') or your custom ones. -extensions = ['sphinx.ext.autodoc', 'sphinx.ext.mathjax'] +extensions = ['sphinx.ext.autodoc', 'sphinx.ext.napoleon', 'sphinx.ext.mathjax'] # Add any paths that contain templates here, relative to this directory. templates_path = ['_templates'] diff --git a/documentation/source/reference/cantherm/geometry.rst b/documentation/source/reference/cantherm/geometry.rst deleted file mode 100644 index ceadd72fab..0000000000 --- a/documentation/source/reference/cantherm/geometry.rst +++ /dev/null @@ -1,5 +0,0 @@ -******************************** -rmgpy.cantherm.geometry.Geometry -******************************** - -.. autoclass:: rmgpy.cantherm.geometry.Geometry diff --git a/documentation/source/reference/molecule/atomtype.rst b/documentation/source/reference/molecule/atomtype.rst index e0eefc54e7..64bd0f1805 100644 --- a/documentation/source/reference/molecule/atomtype.rst +++ b/documentation/source/reference/molecule/atomtype.rst @@ -20,14 +20,14 @@ We define the following basic atom types: Atom type Description =============== ============================================================================================================================================================== *General atom types* ---------------- -------------------------------------------------------------------------------------------------------------------------------------------------------------- +------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ ``R`` any atom with any local bond structure ``R!H`` any non-hydrogen atom with any local bond structure *Hydrogen atom types* ---------------- -------------------------------------------------------------------------------------------------------------------------------------------------------------- +------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ ``H`` hydrogen atom with up to one single bond *Carbon atom types* ---------------- -------------------------------------------------------------------------------------------------------------------------------------------------------------- +------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ ``C`` carbon atom with any local bond structure ``Ca`` carbon atom with two lone pairs and no bonds ``Cs`` carbon atom with up to four single bonds @@ -46,7 +46,7 @@ Atom type Description ``C2dc`` charged carbon atom with one lone pair (valance 2), one double bond and up to one single bond ``C2tc`` charged carbon atom with one lone pair (valance 2), one triple bond *Nitrogen atom types* ---------------- -------------------------------------------------------------------------------------------------------------------------------------------------------------- +------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ ``N`` nitrogen atom with any local bond structure ``N0sc`` charged nitrogen atom with three lone pairs (valance 0) with up to one single bond ``N1s`` nitrogen atom with two lone pairs (valance 1) and up to one single bond @@ -65,7 +65,7 @@ Atom type Description ``N5b`` nitrogen atom with with no lone pairs (valance 5) and two benzene bonds (one of the lone pairs also participates in the aromatic bond) and up to one single bond ``N5bd`` nitrogen atom with with no lone pairs (valance 5), two benzene bonds, and one double bond *Oxygen atom types* ---------------- -------------------------------------------------------------------------------------------------------------------------------------------------------------- +------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ ``O`` oxygen atom with any local bond structure ``Oa`` oxygen atom with three lone pairs and no bonds ``O0sc`` charged oxygen with three lone pairs (valance 0) and up to one single bond @@ -78,7 +78,7 @@ Atom type Description ``O4tc`` charged oxygen atom with one one pair (valance 4) and one triple bond ``O4b`` oxygen atom with one one pair (valance 4) and and two benzene bonds *Silicon atom types* ---------------- -------------------------------------------------------------------------------------------------------------------------------------------------------------- +------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ ``Si`` silicon atom with any local bond structure ``Sis`` silicon atom with four single bonds ``Sid`` silicon atom with one double bond (to carbon) and two single bonds @@ -88,7 +88,7 @@ Atom type Description ``Sib`` silicon atom with two benzene bonds and one single bond ``Sibf`` silicon atom with three benzene bonds *Sulfur atom types* ---------------- -------------------------------------------------------------------------------------------------------------------------------------------------------------- +------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ ``S`` sulfur atom with any local bond structure ``Sa`` sulfur atom with three lone pairs and no bonds ``S0sc`` charged sulfur atom with three lone pairs (valance 0) and up to one single bonds diff --git a/documentation/source/users/cantherm/input.rst b/documentation/source/users/cantherm/input.rst index 537e99a1a1..690ccd52e6 100644 --- a/documentation/source/users/cantherm/input.rst +++ b/documentation/source/users/cantherm/input.rst @@ -123,8 +123,8 @@ Parameter Required? Description ``externalSymmetry`` yes The external symmetry number for rotation ``spinMultiplicity`` yes The ground-state spin multiplicity (degeneracy) ``opticalIsomers`` yes The number of optical isomers of the species -``energy`` yes The ground-state 0 K atomization energy in Hartree (without zero-point energy) - **or** +``energy`` yes The ground-state 0 K atomization energy in Hartree + (without zero-point energy) **or** The path to the quantum chemistry output file containing the energy ``geometry`` yes The path to the quantum chemistry output file containing the optimized geometry ``frequencies`` yes The path to the quantum chemistry output file containing the computed frequencies diff --git a/documentation/source/users/cantherm/input_pdep.rst b/documentation/source/users/cantherm/input_pdep.rst index 87ba226703..2ad045e138 100644 --- a/documentation/source/users/cantherm/input_pdep.rst +++ b/documentation/source/users/cantherm/input_pdep.rst @@ -170,8 +170,8 @@ Parameter Required? Description ``externalSymmetry`` yes The external symmetry number for rotation ``spinMultiplicity`` yes The ground-state spin multiplicity (degeneracy) ``opticalIsomers`` yes The number of optical isomers of the species -``energy`` yes The ground-state 0 K atomization energy in Hartree (without zero-point energy) - **or** +``energy`` yes The ground-state 0 K atomization energy in Hartree + (without zero-point energy) **or** The path to the quantum chemistry output file containing the energy ``geometry`` yes The path to the quantum chemistry output file containing the optimized geometry ``frequencies`` yes The path to the quantum chemistry output file containing the computed frequencies diff --git a/documentation/source/users/rmg/database/introduction.rst b/documentation/source/users/rmg/database/introduction.rst index 1e5ab197dd..5eb6f15dfa 100644 --- a/documentation/source/users/rmg/database/introduction.rst +++ b/documentation/source/users/rmg/database/introduction.rst @@ -155,7 +155,7 @@ table below shows all atoms types in RMG. +----------+-------------------+------------------------------------------------------------------------------------------------------------------+ |S4s |Sulfur |One lone pair, up to four single bonds | +----------+-------------------+------------------------------------------------------------------------------------------------------------------+ -|S4sc |Sulfur |One lone pair, up to five single bonds, charged -1/+1 | +|S4sc |Sulfur |One lone pair, up to five single bonds, charged -1/+1 | +----------+-------------------+------------------------------------------------------------------------------------------------------------------+ |S4d |Sulfur |One lone pair, one double bond, up to two single bonds | +----------+-------------------+------------------------------------------------------------------------------------------------------------------+ diff --git a/rmgpy/data/kinetics/family.py b/rmgpy/data/kinetics/family.py index 1822a607c9..306317720a 100644 --- a/rmgpy/data/kinetics/family.py +++ b/rmgpy/data/kinetics/family.py @@ -1451,14 +1451,14 @@ def generateReactions(self, reactants, products=None, prod_resonance=True): consistent with the template of this reaction family. Args: - reactants: List of Molecules to react - products: List of Molecules or Species of desired product structures (optional) - prod_resonance: Flag to generate resonance structures for product checking (optional) - Defaults to True, resonance structures are compared + reactants (list): List of Molecules to react. + products (list, optional): List of Molecules or Species of desired product structures. + prod_resonance (bool, optional): Flag to generate resonance structures for product checking. + Defaults to True, resonance structures are compared. Returns: List of all reactions containing Molecule objects with the - specified reactants and products within this family. + specified reactants and products within this family. Degenerate reactions are returned as separate reactions. """ reactionList = [] @@ -1914,9 +1914,9 @@ def getKinetics(self, reaction, templateLabels, degeneracy=1, estimator='', retu 2. the source - this will be `None` if from a template estimate 3. the entry - this will be `None` if from a template estimate 4. isForward a boolean denoting whether the matched entry is in the same - direction as the inputted reaction. This will always be True if using - rates rules or group additivity. This can be `True` or `False` if using - a depository + direction as the inputted reaction. This will always be True if using + rates rules or group additivity. This can be `True` or `False` if using + a depository If returnAllKinetics==False, only the first (best?) matching kinetics is returned. """ @@ -2300,21 +2300,22 @@ def extractSourceFromComments(self, reaction): Will return the template associated with the matched rate rule. Returns a tuple containing (Boolean_Is_Kinetics_From_Training_reaction, Source_Data) - For a training reaction, the Source_Data returns - [Family_Label, Training_Reaction_Entry, Kinetics_In_Reverse?] - - For a reaction from rate rules, the Source_Data is a tuple containing - [Family_Label, {'template': originalTemplate, - 'degeneracy': degeneracy, - 'exact': boolean_exact?, - 'rules': a list of (original rate rule entry, weight in average) - 'training': a list of (original rate rule entry associated with training entry, original training entry, weight in average) - }] - where TrainingReactions are ones that have created rules used in the estimate. - - where Exact is a boolean of whether the rate is an exact match, - Template is the reaction template used, - and RateRules is a list of the rate rule entries containing the kinetics used + For a training reaction, the Source_Data returns:: + + [Family_Label, Training_Reaction_Entry, Kinetics_In_Reverse?] + + For a reaction from rate rules, the Source_Data is a tuple containing:: + + [Family_Label, {'template': originalTemplate, + 'degeneracy': degeneracy, + 'exact': boolean_exact?, + 'rules': a list of (original rate rule entry, weight in average) + 'training': a list of (original rate rule entry associated with training entry, original training entry, weight in average)}] + + + where Exact is a boolean of whether the rate is an exact match, Template is + the reaction template used, RateRules is a list of the rate rule entries containing + the kinetics used, and TrainingReactions are ones that have created rules used in the estimate. """ import re lines = reaction.kinetics.comment.split('\n') diff --git a/rmgpy/molecule/atomtype.py b/rmgpy/molecule/atomtype.py index f88d5b9daf..1b5d07546b 100644 --- a/rmgpy/molecule/atomtype.py +++ b/rmgpy/molecule/atomtype.py @@ -68,8 +68,8 @@ class AtomType: `incrementLonePair` ``list`` The atom type(s) that result when the number of lone electron pairs is incremented `decrementLonePair` ``list`` The atom type(s) that result when the number of lone electron pairs is decremented - The following features are what are required in a given atomtype. Any int in the list is acceptable. - An empty list is a wildcard + The following features are what are required in a given atomtype. Any int in the list is acceptable. An empty list is a wildcard + ---------------------------------------------------------------------------- 'single' ''list'' The total number of single bonds on the atom 'allDouble' ''list'' The total number of double bonds on the atom 'rDouble' ''list'' The number of double bonds to any non-oxygen, nonsulfur diff --git a/rmgpy/molecule/element.py b/rmgpy/molecule/element.py index 26c5ec9bc4..9b285ea9ca 100644 --- a/rmgpy/molecule/element.py +++ b/rmgpy/molecule/element.py @@ -52,17 +52,17 @@ class Element: """ A chemical element. The attributes are: - =========== =============== ================================================ - Attribute Type Description - =========== =============== ================================================ - `number` ``int`` The atomic number of the element - `symbol` ``str`` The symbol used for the element - `name` ``str`` The IUPAC name of the element - `mass` ``float`` The mass of the element in kg/mol - `covRadius` ``float`` Covalent bond radius in Angstrom - `isotope` ``int`` The isotope integer of the element - `chemkinName` ``str`` The chemkin compatible representation of the element - =========== =============== ================================================ + ============= =============== ================================================ + Attribute Type Description + ============= =============== ================================================ + `number` ``int`` The atomic number of the element + `symbol` ``str`` The symbol used for the element + `name` ``str`` The IUPAC name of the element + `mass` ``float`` The mass of the element in kg/mol + `covRadius` ``float`` Covalent bond radius in Angstrom + `isotope` ``int`` The isotope integer of the element + `chemkinName` ``str`` The chemkin compatible representation of the element + ============= =============== ================================================ This class is specifically for properties that all atoms of the same element share. Ideally there is only one instance of this class for each element. diff --git a/rmgpy/molecule/resonance.py b/rmgpy/molecule/resonance.py index d8b5ac1cd7..1820ecde0c 100644 --- a/rmgpy/molecule/resonance.py +++ b/rmgpy/molecule/resonance.py @@ -36,6 +36,7 @@ functions for generating each type of resonance structure. Currently supported resonance types: + - All species: - ``generate_adjacent_resonance_structures``: single radical shift with double or triple bond - ``generate_lone_pair_radical_resonance_structures``: single radical shift with lone pair @@ -142,10 +143,10 @@ def generate_resonance_structures(mol, clarStructures=True, keepIsomorphic=False Aromatic species are broken into the following categories for resonance treatment: - Radical polycyclic aromatic species: Kekule structures are generated in order to generate adjacent resonance - structures. The resulting structures are then used for Clar structure generation. After all three steps, any - non-aromatic structures are removed, under the assumption that they are not important resonance contributors. + structures. The resulting structures are then used for Clar structure generation. After all three steps, any + non-aromatic structures are removed, under the assumption that they are not important resonance contributors. - Radical monocyclic aromatic species: Kekule structures are generated along with adjacent resonance structures. - All are kept regardless of aromaticity because the radical is more likely to delocalize into the ring. + All are kept regardless of aromaticity because the radical is more likely to delocalize into the ring. - Stable polycyclic aromatic species: Clar structures are generated - Stable monocyclic aromatic species: Kekule structures are generated """ diff --git a/rmgpy/reaction.py b/rmgpy/reaction.py index 30bc1ffea8..1eb3558b74 100644 --- a/rmgpy/reaction.py +++ b/rmgpy/reaction.py @@ -366,8 +366,8 @@ def matchesSpecies(self, reactants, products=None): and products of this reaction. Both directions are checked. Args: - reactants List of Species required on one side of the reaction - products List of Species required on the other side (optional) + reactants (list): Species required on one side of the reaction + products (list, optional): Species required on the other side """ # Check forward direction if _isomorphicSpeciesList(self.reactants, reactants): diff --git a/rmgpy/solver/simple.pyx b/rmgpy/solver/simple.pyx index ddda83669f..157e162105 100644 --- a/rmgpy/solver/simple.pyx +++ b/rmgpy/solver/simple.pyx @@ -178,13 +178,18 @@ cdef class SimpleReactor(ReactionSystem): def calculate_effective_pressure(self, rxn): """ Computes the effective pressure for a reaction as: - Peff = P * sum(yi * effi / sum(y)) + + .. math:: P_{eff} = P * \\sum_i \\frac{y_i * eff_i}{\\sum_j y_j} + with: - P the pressure of the reactor, - y the array of initial moles of the core species + or as: - Peff = P * y_specificCollider / sum(y) - if a secificCollider is mentioned + + .. math:: P_{eff} = \\frac{P * y_{specificCollider}}{\\sum_j y_j} + + if a specificCollider is mentioned. """ y0_coreSpecies = self.y0[:self.numCoreSpecies] diff --git a/rmgpy/statmech/conformer.pyx b/rmgpy/statmech/conformer.pyx index 43f700441f..a436b2e0fc 100644 --- a/rmgpy/statmech/conformer.pyx +++ b/rmgpy/statmech/conformer.pyx @@ -337,14 +337,18 @@ cdef class Conformer: Finally, the reduced moment of inertia is evaluated from the moment of inertia of each top via the formula (I1*I2)/(I1+I2). - option corresponds to 3 possible ways of calculating the internal reduced moment of inertia + Option corresponds to 3 possible ways of calculating the internal reduced moment of inertia as discussed in East and Radom [2] - option = 1 -> moments of inertia of each rotating group calculated about the axis containing the twisting bond - option = 2 (unimplemented) -> each moment of inertia of each rotating group is calculated about an axis parallel to the - twisting bond and passing through its center of mass - option = 3 -> moments of inertia of each rotating group calculated about the axis passing through the - centers of mass of both groups + +----------+---------------------------------------------------------------------------------------------------+ + |option = 1|moments of inertia of each rotating group calculated about the axis containing the twisting bond | + +----------+---------------------------------------------------------------------------------------------------+ + |option = 2|(unimplemented) each moment of inertia of each rotating group is calculated about an axis parallel | + | |to the twisting bond and passing through its center of mass | + +----------+---------------------------------------------------------------------------------------------------+ + |option = 3|moments of inertia of each rotating group calculated about the axis passing through the | + | |centers of mass of both groups | + +----------+---------------------------------------------------------------------------------------------------+ .. math:: \\frac{1}{I^{(2,option)}} = \\frac{1}{I_1} + \\frac{1}{I_2} From 4dfd7da6925e1aa47e9f77dbf1917d704b09292b Mon Sep 17 00:00:00 2001 From: Max Liu Date: Thu, 8 Feb 2018 11:50:32 -0500 Subject: [PATCH 033/111] Reorganize documentation index page --- documentation/source/_templates/index.html | 105 +++++++++++---------- 1 file changed, 54 insertions(+), 51 deletions(-) diff --git a/documentation/source/_templates/index.html b/documentation/source/_templates/index.html index 2bab1dcab9..4b220a9ecb 100644 --- a/documentation/source/_templates/index.html +++ b/documentation/source/_templates/index.html @@ -2,68 +2,71 @@ {% set title = 'Overview' %} {% block body %} -

    Reaction Mechanism Generator Documentation

    +

    + Reaction Mechanism Generator (RMG) is an automatic chemical reaction mechanism generator + that constructs kinetic models composed of elementary chemical reaction steps using a general understanding + of how molecules react. +

    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
    I want to...Resource
    analyze models & search databasesrmg website resources (no download needed)
    make transition state theory calculationsRun Cantherm with the Canterm User's Guide
    create mechanisms automaticallyDownload RMG with the RMG User's Guide
    post an issue with RMGgithub issues page
    contribute to RMG projectRMG developer's wiki
    - +     -

    - Reaction Mechanism Generator (RMG) is an automatic chemical reaction mechanism generator - that constructs kinetic models composed of elementary chemical reaction - steps using a general understanding of how molecules react. +

    + CanTherm is developed and distributed as part of RMG-Py, but can be used as a stand-alone + application for Thermochemistry, Transition State Theory, and Master Equation chemical kinetics + calculations.

    - +

    - These pages describe the newer Python version of RMG that we call RMG-Py. - It is developed on github as RMG-Py. + RMG is free, open-source software, and is under active and ongoing development. + If you are interested in assisting with or guiding its development, please let us know. + Any issues, concerns, or comments can be posted to our + Github issues page.

    - +

    - CanTherm is developed and distributed as part of RMG-Py, but can be used as a stand-alone - application for Thermochemistry, Transition State Theory, and Master Equation chemical kinetics - calculations. + While you are free to use or modify RMG components as you wish, we would like to + coordinate with you. Please contact Professor William H. Green, + Professor Richard H. West, + or the The RMG Development Team for further information.

    -RMG is free, open-source software, and is under active and ongoing development. -If you are interested in assisting with or guiding its development, please let us know. Any issues, -concerns, or comments can be posted to our Github issues page. -While you are free to use/modify RMG components as you wish, we would like to -co-ordinate with you. Please contact Professor William H. Green, -Professor Richard H. West, -or the The RMG Development Team for further information. +

    Quick reference guide:

    + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
    I want to...Resource
    analyze models & search databasesRMG website resources (no download needed)
    make transition state theory calculationsRun Cantherm with the Canterm User's Guide
    create mechanisms automaticallyDownload RMG with the RMG User's Guide
    post an issue with RMGGitHub issues page
    contribute to RMG projectRMG developer's wiki

    Parts of the documentation:

    From c1b06b49125ebf881c31d339b357041336353bed Mon Sep 17 00:00:00 2001 From: Max Liu Date: Thu, 8 Feb 2018 11:50:48 -0500 Subject: [PATCH 034/111] Add some table styles to documentation css --- documentation/source/_static/custom.css | 37 +++++++++++++++++++++---- 1 file changed, 31 insertions(+), 6 deletions(-) diff --git a/documentation/source/_static/custom.css b/documentation/source/_static/custom.css index 63bb2f3bdf..50044b6385 100644 --- a/documentation/source/_static/custom.css +++ b/documentation/source/_static/custom.css @@ -1,16 +1,12 @@ @import url("classic.css"); +/* ----- sidebar styles ----- */ + div.sidebarlogo { text-align: center; padding: 20px; } -pre { - border: 1px solid #F04040; - border-left: none; - border-right: none; -} - div.sphinxsidebarwrapper { padding: 0; } @@ -54,3 +50,32 @@ div.sphinxsidebarwrapper { #rmgsidebar div.menuitem:hover { background-color: #606060; } + +/* ----- table styles ----- */ + +th { + background-color: transparent; +} + +table.rmg { + border-top: 2px solid #000000; + border-bottom: 2px solid #000000; + border-collapse: collapse; + margin: 10px 10px 20px 30px; +} + +table.rmg thead { + border-bottom: 1px solid #000000; +} + +table.rmg th, +table.rmg td { + padding: 5px; +} + +/* ----- code block styles ----- */ + +pre { + border-top: 1px solid #F04040; + border-bottom: 1px solid #F04040; +} From a74c7f6b71b3ac273e7102f0a62f078d49ddcb50 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Thu, 8 Feb 2018 12:17:38 -0500 Subject: [PATCH 035/111] Correct spelling of MolePro to Molpro --- documentation/source/users/cantherm/input.rst | 2 +- .../source/users/cantherm/input_pdep.rst | 2 +- examples/cantherm/species/C2H4/ethene.py | 2 +- rmgpy/cantherm/{molepro.py => molpro.py} | 14 +++++------ .../{moleproTest.py => molproTest.py} | 24 +++++++++---------- rmgpy/cantherm/statmech.py | 6 ++--- 6 files changed, 25 insertions(+), 25 deletions(-) rename rmgpy/cantherm/{molepro.py => molpro.py} (88%) rename rmgpy/cantherm/{moleproTest.py => molproTest.py} (80%) diff --git a/documentation/source/users/cantherm/input.rst b/documentation/source/users/cantherm/input.rst index 690ccd52e6..2a89a49fb1 100644 --- a/documentation/source/users/cantherm/input.rst +++ b/documentation/source/users/cantherm/input.rst @@ -171,7 +171,7 @@ they can specify the path to a quantum chemistry calculation output file that co In this example, the ``CBS-QB3`` energy is obtained from a Gaussian log file, while the ``Klip_2`` energy is specified directly. The energy used will depend on what ``modelChemistry()`` was specified in the input file. CanTherm can parse the energy from -a ``GaussianLog``, ``MoleProLog`` or ``QchemLog``. +a ``GaussianLog``, ``MolproLog`` or ``QchemLog``. The input to the remaining parameters, ``geometry``, ``frequencies`` and ``rotors``, will depend on if hindered/free rotors are included. Both cases are described below. diff --git a/documentation/source/users/cantherm/input_pdep.rst b/documentation/source/users/cantherm/input_pdep.rst index 2ad045e138..4de54db04e 100644 --- a/documentation/source/users/cantherm/input_pdep.rst +++ b/documentation/source/users/cantherm/input_pdep.rst @@ -218,7 +218,7 @@ they can specify the path to a quantum chemistry calculation output file that co In this example, the ``CBS-QB3`` energy is obtained from a Gaussian log file, while the ``Klip_2`` energy is specified directly. The energy used will depend on what ``modelChemistry()`` was specified in the input file. CanTherm can parse the energy from -a ``GaussianLog``, ``MoleProLog`` or ``QchemLog``. +a ``GaussianLog``, ``MolproLog`` or ``QchemLog``. The input to the remaining parameters, ``geometry``, ``frequencies`` and ``rotors``, will depend on if hindered/free rotors are included. Both cases are described below. diff --git a/examples/cantherm/species/C2H4/ethene.py b/examples/cantherm/species/C2H4/ethene.py index 7fbcbaa41b..f0fd6bb923 100644 --- a/examples/cantherm/species/C2H4/ethene.py +++ b/examples/cantherm/species/C2H4/ethene.py @@ -22,7 +22,7 @@ energy = { 'CBS-QB3': GaussianLog('ethene.log'), 'Klip_2': -78.42735579, - 'CCSD(T)-F12/cc-pVTZ-F12': MoleProLog('ethene_f12.out'), + 'CCSD(T)-F12/cc-pVTZ-F12': MolproLog('ethene_f12.out'), } geometry = GaussianLog('ethene.log') diff --git a/rmgpy/cantherm/molepro.py b/rmgpy/cantherm/molpro.py similarity index 88% rename from rmgpy/cantherm/molepro.py rename to rmgpy/cantherm/molpro.py index 970a21b801..cd0769dbfd 100644 --- a/rmgpy/cantherm/molepro.py +++ b/rmgpy/cantherm/molpro.py @@ -32,10 +32,10 @@ import rmgpy.constants as constants -class MoleProLog: +class MolproLog: """ - Represents a MolePro log file. The attribute `path` refers to the - location on disk of the MolePro log file of interest. Methods are provided + Represents a Molpro log file. The attribute `path` refers to the + location on disk of the Molpro log file of interest. Methods are provided to extract a variety of information into CanTherm classes and/or NumPy arrays. """ @@ -45,9 +45,9 @@ def __init__(self, path): def loadEnergy(self,frequencyScaleFactor=1.): """ - Return the f12 energy in J/mol from a MolePro Logfile of a CCSD(T)-f12 job. + Return the f12 energy in J/mol from a Molpro Logfile of a CCSD(T)-f12 job. This function determines which energy (f12a or f12b) to use based on the basis set, - which it will parse out of the molepro file. For the vtz and dtz basis sets f12a is + which it will parse out of the Molpro file. For the vtz and dtz basis sets f12a is better approximation, but for higher basis sets f12b is a better approximation """ f = open(self.path, 'r') @@ -61,7 +61,7 @@ def loadEnergy(self,frequencyScaleFactor=1.): else: f12a=False break line=f.readline() - else: raise Exception('Could not find basis set in MolePro File') + else: raise Exception('Could not find basis set in Molpro File') #search for energy E0=None if f12a: @@ -87,4 +87,4 @@ def loadEnergy(self,frequencyScaleFactor=1.): if E0 is not None: E0 = E0 * constants.E_h * constants.Na return E0 - else: raise Exception('Unable to find energy in MolePro log file.') + else: raise Exception('Unable to find energy in Molpro log file.') diff --git a/rmgpy/cantherm/moleproTest.py b/rmgpy/cantherm/molproTest.py similarity index 80% rename from rmgpy/cantherm/moleproTest.py rename to rmgpy/cantherm/molproTest.py index ae382768ac..8aebbc5ad1 100644 --- a/rmgpy/cantherm/moleproTest.py +++ b/rmgpy/cantherm/molproTest.py @@ -32,46 +32,46 @@ import unittest import os -from rmgpy.cantherm.molepro import MoleProLog +from rmgpy.cantherm.molpro import MolproLog import rmgpy.constants as constants ################################################################################ -class MoleProTest(unittest.TestCase): +class MolproTest(unittest.TestCase): """ Contains unit tests for the chempy.io.gaussian module, used for reading - and writing Molepro files. + and writing Molpro files. """ - def testLoadDzFromMoleProLog_F12(self): + def testLoadDzFromMolproLog_F12(self): """ - Uses a Molepro log file for ethylene_dz (C2H4) to test that F12a + Uses a Molpro log file for ethylene_dz (C2H4) to test that F12a energy can be properly read. """ - log=MoleProLog(os.path.join(os.path.dirname(__file__),'data','ethylene_f12_dz.out')) + log=MolproLog(os.path.join(os.path.dirname(__file__),'data','ethylene_f12_dz.out')) E0=log.loadEnergy() self.assertAlmostEqual(E0 / constants.Na / constants.E_h, -78.474353559604, 5) - def testLoadQzFromMoleProLog_F12(self): + def testLoadQzFromMolproLog_F12(self): """ - Uses a Molepro log file for ethylene_qz (C2H4) to test that F12b + Uses a Molpro log file for ethylene_qz (C2H4) to test that F12b energy can be properly read. """ - log=MoleProLog(os.path.join(os.path.dirname(__file__),'data','ethylene_f12_qz.out')) + log=MolproLog(os.path.join(os.path.dirname(__file__),'data','ethylene_f12_qz.out')) E0=log.loadEnergy() self.assertAlmostEqual(E0 / constants.Na / constants.E_h, -78.472682755635, 5) - def testLoadRadFromMoleProLog_F12(self): + def testLoadRadFromMolproLog_F12(self): """ - Uses a Molepro log file for OH (C2H4) to test that radical + Uses a Molpro log file for OH (C2H4) to test that radical energy can be properly read. """ - log=MoleProLog(os.path.join(os.path.dirname(__file__),'data','OH_f12.out')) + log=MolproLog(os.path.join(os.path.dirname(__file__),'data','OH_f12.out')) E0=log.loadEnergy() self.assertAlmostEqual(E0 / constants.Na / constants.E_h, -75.663696424380, 5) diff --git a/rmgpy/cantherm/statmech.py b/rmgpy/cantherm/statmech.py index 98dc857332..f559464651 100644 --- a/rmgpy/cantherm/statmech.py +++ b/rmgpy/cantherm/statmech.py @@ -43,7 +43,7 @@ from rmgpy.cantherm.output import prettify from rmgpy.cantherm.gaussian import GaussianLog -from rmgpy.cantherm.molepro import MoleProLog +from rmgpy.cantherm.molpro import MolproLog from rmgpy.cantherm.qchem import QchemLog from rmgpy.species import TransitionState, Species @@ -202,7 +202,7 @@ def load(self): # File formats 'GaussianLog': GaussianLog, 'QchemLog': QchemLog, - 'MoleProLog': MoleProLog, + 'MolproLog': MolproLog, 'ScanLog': ScanLog, } @@ -264,7 +264,7 @@ def load(self): elif isinstance(energy, QchemLog): energyLog = energy; E0 = None energyLog.path = os.path.join(directory, energyLog.path) - elif isinstance(energy, MoleProLog): + elif isinstance(energy, MolproLog): energyLog = energy; E0 = None energyLog.path = os.path.join(directory, energyLog.path) elif isinstance(energy, float): From 7466c0754776ffdb21d63dd1a6d9684ff737186b Mon Sep 17 00:00:00 2001 From: Max Liu Date: Thu, 8 Feb 2018 12:35:46 -0500 Subject: [PATCH 036/111] Update Cantherm api Remove geometry module which no longer exists Add Q-chem and Molpro modules --- .../source/reference/cantherm/index.rst | 25 +++++++++++++++---- .../source/reference/cantherm/molprolog.rst | 5 ++++ .../source/reference/cantherm/qchemlog.rst | 5 ++++ 3 files changed, 30 insertions(+), 5 deletions(-) create mode 100644 documentation/source/reference/cantherm/molprolog.rst create mode 100644 documentation/source/reference/cantherm/qchemlog.rst diff --git a/documentation/source/reference/cantherm/index.rst b/documentation/source/reference/cantherm/index.rst index 86a875ee04..ccf1aa8570 100644 --- a/documentation/source/reference/cantherm/index.rst +++ b/documentation/source/reference/cantherm/index.rst @@ -23,18 +23,32 @@ Class Description -Geometry -======== +Reading Q-Chem log files +======================== -.. currentmodule:: rmgpy.cantherm.geometry +.. currentmodule:: rmgpy.cantherm.qchem =============================== ================================================ Class Description =============================== ================================================ -:class:`Geometry` The three-dimensional geometry of a molecular conformation +:class:`QchemLog` Extract chemical parameters from Q-Chem log files =============================== ================================================ + +Reading Molpro log files +======================== + +.. currentmodule:: rmgpy.cantherm.molpro + +=============================== ================================================ +Class Description +=============================== ================================================ +:class:`MolproLog` Extract chemical parameters from Molpro log files +=============================== ================================================ + + + Input ===== @@ -82,7 +96,8 @@ Exception Description :hidden: gaussianlog - geometry + qchemlog + molprolog input kinetics main diff --git a/documentation/source/reference/cantherm/molprolog.rst b/documentation/source/reference/cantherm/molprolog.rst new file mode 100644 index 0000000000..29c1b0bb64 --- /dev/null +++ b/documentation/source/reference/cantherm/molprolog.rst @@ -0,0 +1,5 @@ +******************************* +rmgpy.cantherm.molpro.MolproLog +******************************* + +.. autoclass:: rmgpy.cantherm.molpro.MolproLog diff --git a/documentation/source/reference/cantherm/qchemlog.rst b/documentation/source/reference/cantherm/qchemlog.rst new file mode 100644 index 0000000000..add3620bc9 --- /dev/null +++ b/documentation/source/reference/cantherm/qchemlog.rst @@ -0,0 +1,5 @@ +***************************** +rmgpy.cantherm.qchem.QchemLog +***************************** + +.. autoclass:: rmgpy.cantherm.qchem.QchemLog From 812906bc424f4777d564572579a6d4755dcf33d9 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Thu, 8 Feb 2018 13:36:54 -0500 Subject: [PATCH 037/111] Create new exceptions page in documentation Remove exception references from individual modules --- .../source/reference/cantherm/index.rst | 13 ------------- documentation/source/reference/chemkin/index.rst | 13 ------------- documentation/source/reference/data/index.rst | 16 ---------------- documentation/source/reference/exceptions.rst | 7 +++++++ documentation/source/reference/index.rst | 2 ++ .../source/reference/molecule/index.rst | 14 -------------- documentation/source/reference/pdep/index.rst | 12 ------------ .../source/reference/reaction/index.rst | 11 ----------- documentation/source/reference/rmg/index.rst | 15 --------------- documentation/source/reference/species/index.rst | 11 ----------- 10 files changed, 9 insertions(+), 105 deletions(-) create mode 100644 documentation/source/reference/exceptions.rst diff --git a/documentation/source/reference/cantherm/index.rst b/documentation/source/reference/cantherm/index.rst index ccf1aa8570..a611c0be46 100644 --- a/documentation/source/reference/cantherm/index.rst +++ b/documentation/source/reference/cantherm/index.rst @@ -79,19 +79,6 @@ Class Description -Exceptions -========== - -.. currentmodule:: rmgpy.cantherm - -=============================== ================================================ -Exception Description -=============================== ================================================ -:exc:`GaussianError` Raised when an error occurs while working with a Gaussian log file -=============================== ================================================ - - - .. toctree:: :hidden: diff --git a/documentation/source/reference/chemkin/index.rst b/documentation/source/reference/chemkin/index.rst index d6eb22a113..05a27a9ccf 100644 --- a/documentation/source/reference/chemkin/index.rst +++ b/documentation/source/reference/chemkin/index.rst @@ -52,19 +52,6 @@ Function Description -Exceptions -========== - -.. currentmodule:: rmgpy.chemkin - -=================================== ============================================ -Exception Description -=================================== ============================================ -:exc:`ChemkinError` Raised when an error occurs while working with a Chemkin file -=================================== ============================================ - - - .. toctree:: :hidden: diff --git a/documentation/source/reference/data/index.rst b/documentation/source/reference/data/index.rst index 4636c7915c..e6070d5746 100644 --- a/documentation/source/reference/data/index.rst +++ b/documentation/source/reference/data/index.rst @@ -98,22 +98,6 @@ Class/Function Description -Exceptions -========== - -.. currentmodule:: rmgpy.data - -=================================== ============================================ -Exception Description -=================================== ============================================ -:exc:`DatabaseError` Raised when an error occurs while working with the database -:exc:`InvalidActionError` Raised when an error occurs while applying a reaction recipe -:exc:`UndeterminableKineticsError` Raised when the kinetics of a given reaction cannot be determined -:exc:`StatmechFitError` Raised when an error occurs while fitting internal degrees of freedom to heat capacity data -=================================== ============================================ - - - .. toctree:: :hidden: diff --git a/documentation/source/reference/exceptions.rst b/documentation/source/reference/exceptions.rst new file mode 100644 index 0000000000..222969036b --- /dev/null +++ b/documentation/source/reference/exceptions.rst @@ -0,0 +1,7 @@ +**************************************** +RMG Exceptions (:mod:`rmgpy.exceptions`) +**************************************** + +.. currentmodule:: rmgpy.exceptions + +.. automodule:: rmgpy.exceptions diff --git a/documentation/source/reference/index.rst b/documentation/source/reference/index.rst index e747dfa4f7..57ee3cf28c 100644 --- a/documentation/source/reference/index.rst +++ b/documentation/source/reference/index.rst @@ -26,6 +26,7 @@ Module Description :mod:`rmgpy.species` Chemical species :mod:`rmgpy.statmech` Statistical mechanics models of molecular degrees of freedom :mod:`rmgpy.thermo` Thermodynamics models of chemical species +:mod:`rmgpy.exceptions` Custom RMG exception classes ======================= ======================================================== .. toctree:: @@ -46,3 +47,4 @@ Module Description species/index statmech/index thermo/index + exceptions diff --git a/documentation/source/reference/molecule/index.rst b/documentation/source/reference/molecule/index.rst index 9e82fa8b0e..cbd50ec4dd 100644 --- a/documentation/source/reference/molecule/index.rst +++ b/documentation/source/reference/molecule/index.rst @@ -126,20 +126,6 @@ Class Description ======================== ======================================================= -Exceptions -========== - -.. currentmodule:: rmgpy.molecule - -=================================== ============================================ -Exception Description -=================================== ============================================ -:exc:`ElementError` Raised when an error occurs while working with chemical elements -:exc:`AtomTypeError` Raised when an error occurs while working with atom types -:exc:`InvalidAdjacencyListError` Raised when an invalid adjacency list is encountered -:exc:`ActionError` Raised when an error occurs while working with a reaction recipe action -=================================== ============================================ - .. toctree:: :hidden: diff --git a/documentation/source/reference/pdep/index.rst b/documentation/source/reference/pdep/index.rst index 61564add47..e32d4d59ee 100644 --- a/documentation/source/reference/pdep/index.rst +++ b/documentation/source/reference/pdep/index.rst @@ -102,18 +102,6 @@ Function Description -Exceptions -========== - -======================================= ======================================== -Exception Description -======================================= ======================================== -:exc:`NetworkError` Raised when an error occurs while working with a pressure-dependent reaction network -:exc:`InvalidMicrocanonicalRateError` Raised when the :math:`k(E)` is not consistent with the high pressure-limit kinetics or thermodynamics -======================================= ======================================== - - - .. toctree:: :hidden: diff --git a/documentation/source/reference/reaction/index.rst b/documentation/source/reference/reaction/index.rst index b7d2a48bcf..5d4d62674d 100644 --- a/documentation/source/reference/reaction/index.rst +++ b/documentation/source/reference/reaction/index.rst @@ -22,17 +22,6 @@ Class Description -Exceptions -========== - -======================= ======================================================== -Class Description -======================= ======================================================== -:class:`ReactionError` Raised when an error occurs while working with reactions -======================= ======================================================== - - - .. toctree:: :hidden: diff --git a/documentation/source/reference/rmg/index.rst b/documentation/source/reference/rmg/index.rst index 4ca7123748..a0a6af9a58 100644 --- a/documentation/source/reference/rmg/index.rst +++ b/documentation/source/reference/rmg/index.rst @@ -78,21 +78,6 @@ Class Description -Exceptions -========== - -.. currentmodule:: rmgpy.rmg - -=============================== ================================================ -Exception Description -=============================== ================================================ -:exc:`InputError` Raised when an error occurs while working with an RMG input file -:exc:`OutputError` Raised when an error occurs while saving an RMG output file -:exc:`PressureDependenceError` Raised when an error occurs while computing pressure-dependent rate coefficients -=============================== ================================================ - - - .. toctree:: :hidden: diff --git a/documentation/source/reference/species/index.rst b/documentation/source/reference/species/index.rst index 9305410e07..87f6edff62 100644 --- a/documentation/source/reference/species/index.rst +++ b/documentation/source/reference/species/index.rst @@ -35,17 +35,6 @@ Class Description -Exceptions -========== - -======================= ======================================================== -Class Description -======================= ======================================================== -:class:`SpeciesError` Raised when an error occurs while working with species -======================= ======================================================== - - - .. toctree:: :hidden: From 2866168415b78d3bcfa79d74b112f662626d2fc1 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Thu, 8 Feb 2018 13:55:49 -0500 Subject: [PATCH 038/111] Add api pages for new modules in rmgpy.molecule --- .../source/reference/molecule/generator.rst | 5 ++++ .../source/reference/molecule/index.rst | 23 +++++++++++++++++++ .../source/reference/molecule/kekulize.rst | 5 ++++ .../source/reference/molecule/parser.rst | 5 ++++ .../source/reference/molecule/pathfinder.rst | 5 ++++ .../source/reference/molecule/resonance.rst | 5 ++++ 6 files changed, 48 insertions(+) create mode 100644 documentation/source/reference/molecule/generator.rst create mode 100644 documentation/source/reference/molecule/kekulize.rst create mode 100644 documentation/source/reference/molecule/parser.rst create mode 100644 documentation/source/reference/molecule/pathfinder.rst create mode 100644 documentation/source/reference/molecule/resonance.rst diff --git a/documentation/source/reference/molecule/generator.rst b/documentation/source/reference/molecule/generator.rst new file mode 100644 index 0000000000..3f9396c8c7 --- /dev/null +++ b/documentation/source/reference/molecule/generator.rst @@ -0,0 +1,5 @@ +************************ +rmgpy.molecule.generator +************************ + +.. automodule:: rmgpy.molecule.generator diff --git a/documentation/source/reference/molecule/index.rst b/documentation/source/reference/molecule/index.rst index cbd50ec4dd..1518f41507 100644 --- a/documentation/source/reference/molecule/index.rst +++ b/documentation/source/reference/molecule/index.rst @@ -82,6 +82,24 @@ Class Description ======================= ======================================================== + +Molecule Utilities +================== + +.. currentmodule:: rmgpy.molecule + +================================ ======================================================== +Class Description +================================ ======================================================== +:mod:`rmgpy.molecule.resonance` Resonance structure generation methods +:mod:`rmgpy.molecule.kekulize` Kekule structure generation +:mod:`rmgpy.molecule.pathfinder` Resonance path enumeration +:mod:`rmgpy.molecule.generator` Molecule string representation generator +:mod:`rmgpy.molecule.parser` Molecule string representation parser +================================ ======================================================== + + + Adjacency lists =============== @@ -143,6 +161,11 @@ Class Description groupatom groupbond group + resonance + kekulize + pathfinder + generator + parser adjlist symmetry moleculedrawer diff --git a/documentation/source/reference/molecule/kekulize.rst b/documentation/source/reference/molecule/kekulize.rst new file mode 100644 index 0000000000..b2aee942ca --- /dev/null +++ b/documentation/source/reference/molecule/kekulize.rst @@ -0,0 +1,5 @@ +*********************** +rmgpy.molecule.kekulize +*********************** + +.. automodule:: rmgpy.molecule.kekulize diff --git a/documentation/source/reference/molecule/parser.rst b/documentation/source/reference/molecule/parser.rst new file mode 100644 index 0000000000..4d78304e3b --- /dev/null +++ b/documentation/source/reference/molecule/parser.rst @@ -0,0 +1,5 @@ +********************* +rmgpy.molecule.parser +********************* + +.. automodule:: rmgpy.molecule.parser diff --git a/documentation/source/reference/molecule/pathfinder.rst b/documentation/source/reference/molecule/pathfinder.rst new file mode 100644 index 0000000000..75572a3a40 --- /dev/null +++ b/documentation/source/reference/molecule/pathfinder.rst @@ -0,0 +1,5 @@ +************************* +rmgpy.molecule.pathfinder +************************* + +.. automodule:: rmgpy.molecule.pathfinder diff --git a/documentation/source/reference/molecule/resonance.rst b/documentation/source/reference/molecule/resonance.rst new file mode 100644 index 0000000000..88799a3c2c --- /dev/null +++ b/documentation/source/reference/molecule/resonance.rst @@ -0,0 +1,5 @@ +************************ +rmgpy.molecule.resonance +************************ + +.. automodule:: rmgpy.molecule.resonance From 3540ca43717af1955e590c875fe2a842af2ca0fd Mon Sep 17 00:00:00 2001 From: Max Liu Date: Thu, 8 Feb 2018 18:13:45 -0500 Subject: [PATCH 039/111] Update list of developers in documentation --- documentation/source/users/rmg/credits.rst | 9 ++++++--- 1 file changed, 6 insertions(+), 3 deletions(-) diff --git a/documentation/source/users/rmg/credits.rst b/documentation/source/users/rmg/credits.rst index 8d75a1f99b..ba9d0d4563 100755 --- a/documentation/source/users/rmg/credits.rst +++ b/documentation/source/users/rmg/credits.rst @@ -16,9 +16,9 @@ Current Developers: (rmg_dev@mit.edu) - Dr. Alon G. Dana - Mark Goldman - Kehang Han -- Max Liu -- Belinda Slakman -- Nathan Yee +- Matt Johnson +- Mengjie Liu +- Mark Payne Previous Developers: @@ -31,9 +31,12 @@ Previous Developers: - Dr. Fariba S. Khanshan - Victor Lambert - Dr. Shamel S. Merchant +- Dr. Belinda Slakman - Sean Troiano - Dr. Aaron Vandeputte - Dr. Nick M. Vandewiele +- Dr. Nathan Yee +- Peng Zhang *********** From 6261e03ef9bdfefcbacaa9768e783650457db2a8 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Tue, 13 Feb 2018 12:03:37 -0500 Subject: [PATCH 040/111] Disable syntax highlighting for license in documentation --- documentation/source/users/rmg/introduction.rst | 1 + 1 file changed, 1 insertion(+) diff --git a/documentation/source/users/rmg/introduction.rst b/documentation/source/users/rmg/introduction.rst index c59a72f743..fcad088b9f 100644 --- a/documentation/source/users/rmg/introduction.rst +++ b/documentation/source/users/rmg/introduction.rst @@ -14,3 +14,4 @@ License RMG is an open source program, available to the general public free of charge. The primary RMG code is distributed under the terms of the `MIT/X11 License `_. However, RMG has a number of dependencies of various licenses, some of which may be more restrictive. **It is the user's responsibility to ensure these licenses have been obtained.** .. literalinclude:: ../../../../LICENSE.txt + :language: none From 26eacbc3dbd84d7ff4926ed402dde93d6d296a04 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Tue, 13 Feb 2018 12:26:01 -0500 Subject: [PATCH 041/111] Add LiquidReactor page to api Also import LiquidReactor in solver.__init__ --- documentation/source/reference/solver/index.rst | 2 ++ documentation/source/reference/solver/liquidreactor.rst | 5 +++++ rmgpy/solver/__init__.py | 1 + 3 files changed, 8 insertions(+) create mode 100644 documentation/source/reference/solver/liquidreactor.rst diff --git a/documentation/source/reference/solver/index.rst b/documentation/source/reference/solver/index.rst index e43a699913..e0a7af4e0e 100644 --- a/documentation/source/reference/solver/index.rst +++ b/documentation/source/reference/solver/index.rst @@ -21,6 +21,7 @@ Class Description =========================== ==================================================== :class:`ReactionSystem` Base class for all reaction systems :class:`SimpleReactor` A simple isothermal, isobaric, well-mixed batch reactor +:class:`LiquidReactor` A homogeneous, isothermal, isobaric liquid batch reactor =========================== ==================================================== @@ -42,5 +43,6 @@ Class Description reactionsystem simplereactor + liquidreactor termination diff --git a/documentation/source/reference/solver/liquidreactor.rst b/documentation/source/reference/solver/liquidreactor.rst new file mode 100644 index 0000000000..504e302e1b --- /dev/null +++ b/documentation/source/reference/solver/liquidreactor.rst @@ -0,0 +1,5 @@ +************************** +rmgpy.solver.LiquidReactor +************************** + +.. autoclass:: rmgpy.solver.LiquidReactor diff --git a/rmgpy/solver/__init__.py b/rmgpy/solver/__init__.py index ab7a795888..b2b0cd5fae 100644 --- a/rmgpy/solver/__init__.py +++ b/rmgpy/solver/__init__.py @@ -30,3 +30,4 @@ from .base import ReactionSystem, TerminationTime, TerminationConversion from .simple import SimpleReactor +from .liquid import LiquidReactor From f4fb2ffaebf2afc3ad406c5d4175d786fe39f22a Mon Sep 17 00:00:00 2001 From: Max Liu Date: Wed, 21 Feb 2018 12:28:19 -0500 Subject: [PATCH 042/111] Update kinetics family list in documentation Images for new families added, existing ones also updated List now formatted as table --- .../kinetics_families/1+2_Cycloaddition.png | Bin 5948 -> 19287 bytes .../kinetics_families/1,2-Birad_to_alkene.png | Bin 2780 -> 8752 bytes .../kinetics_families/1,2_Insertion_CO.png | Bin 6816 -> 21001 bytes .../1,2_Insertion_carbene.png | Bin 7144 -> 23227 bytes .../images/kinetics_families/1,2_shiftS.png | Bin 3944 -> 13219 bytes .../kinetics_families/1,3_Insertion_CO2.png | Bin 7262 -> 24433 bytes .../kinetics_families/1,3_Insertion_ROR.png | Bin 6184 -> 20688 bytes .../kinetics_families/1,3_Insertion_RSR.png | Bin 6131 -> 20321 bytes .../1,4_Cyclic_birad_scission.png | Bin 8598 -> 28388 bytes .../1,4_Linear_birad_scission.png | Bin 5374 -> 18012 bytes .../2+2_cycloaddition_CCO.png | Bin 8260 -> 27973 bytes .../2+2_cycloaddition_CO.png | Bin 6154 -> 20675 bytes .../2+2_cycloaddition_CS.png | Bin 0 -> 20303 bytes .../2+2_cycloaddition_Cd.png | Bin 6017 -> 19954 bytes .../6_membered_central_C-C_shift.png | Bin 0 -> 28614 bytes .../Birad_R_Recombination.png | Bin 0 -> 9528 bytes .../kinetics_families/Birad_recombination.png | Bin 5651 -> 20015 bytes .../CO_Disproportionation.png | Bin 0 -> 18060 bytes ...ntra_Diels_alder_monocyclic_1,2_shiftH.png | Bin 0 -> 51021 bytes .../Cyclic_Ether_Formation.png | Bin 8154 -> 28392 bytes .../Cyclic_Thioether_Formation.png | Bin 0 -> 35518 bytes .../Cyclopentadiene_scission.png | Bin 0 -> 35069 bytes .../Diels_alder_addition.png | Bin 10832 -> 37048 bytes .../kinetics_families/Disproportionation.png | Bin 5064 -> 17152 bytes .../HO2_Elimination_from_PeroxyRadical.png | Bin 6649 -> 23794 bytes .../kinetics_families/H_Abstraction.png | Bin 3806 -> 12587 bytes .../H_shift_cyclopentadiene.png | Bin 12833 -> 0 bytes .../Intra_2+2_cycloaddition_Cd.png | Bin 0 -> 20109 bytes ...5_membered_conjugated_C=C_C=C_addition.png | Bin 0 -> 36349 bytes .../kinetics_families/Intra_Diels_alder.png | Bin 13100 -> 0 bytes .../Intra_Diels_alder_monocyclic.png | Bin 0 -> 39514 bytes .../Intra_Disproportionation.png | Bin 6503 -> 21615 bytes .../Intra_RH_Add_Endocyclic.png | Bin 9201 -> 29637 bytes .../Intra_RH_Add_Exocyclic.png | Bin 7972 -> 27100 bytes .../Intra_R_Add_Endocyclic.png | Bin 7245 -> 23404 bytes .../Intra_R_Add_ExoTetCyclic.png | Bin 7249 -> 23945 bytes .../Intra_R_Add_Exocyclic.png | Bin 7081 -> 23056 bytes .../Intra_Retro_Diels_alder_bicyclic.png | Bin 0 -> 42086 bytes .../kinetics_families/Intra_ene_reaction.png | Bin 0 -> 41816 bytes .../images/kinetics_families/Korcek_step1.png | Bin 15132 -> 51578 bytes .../images/kinetics_families/Korcek_step2.png | Bin 17840 -> 56141 bytes .../kinetics_families/Oa_R_Recombination.png | Bin 3107 -> 0 bytes .../kinetics_families/R_Addition_COm.png | Bin 5236 -> 16720 bytes .../kinetics_families/R_Addition_CSm.png | Bin 5064 -> 16561 bytes .../R_Addition_MultipleBond.png | Bin 4283 -> 13552 bytes .../kinetics_families/R_Recombination.png | Bin 2843 -> 8903 bytes ...nglet_Carbene_Intra_Disproportionation.png | Bin 0 -> 15082 bytes .../Singlet_Val6_to_triplet.png | Bin 0 -> 22311 bytes .../kinetics_families/SubstitutionS.png | Bin 4633 -> 16614 bytes .../kinetics_families/Substitution_O.png | Bin 5202 -> 16758 bytes .../kinetics_families/intra_H_migration.png | Bin 5239 -> 18855 bytes .../intra_NO2_ONO_conversion.png | Bin 6889 -> 23838 bytes .../kinetics_families/intra_OH_migration.png | Bin 6157 -> 21580 bytes .../intra_substitutionCS_cyclization.png | Bin 7404 -> 24388 bytes .../intra_substitutionCS_isomerization.png | Bin 5703 -> 18174 bytes .../intra_substitutionS_cyclization.png | Bin 7436 -> 24408 bytes .../intra_substitutionS_isomerization.png | Bin 5516 -> 18332 bytes .../images/kinetics_families/ketoenol.png | Bin 4517 -> 16962 bytes .../lone_electron_pair_bond.png | Bin 9151 -> 32321 bytes .../source/users/rmg/database/kinetics.rst | 404 ++++++++---------- 60 files changed, 176 insertions(+), 228 deletions(-) create mode 100644 documentation/source/users/rmg/database/images/kinetics_families/2+2_cycloaddition_CS.png create mode 100644 documentation/source/users/rmg/database/images/kinetics_families/6_membered_central_C-C_shift.png create mode 100644 documentation/source/users/rmg/database/images/kinetics_families/Birad_R_Recombination.png create mode 100644 documentation/source/users/rmg/database/images/kinetics_families/CO_Disproportionation.png create mode 100644 documentation/source/users/rmg/database/images/kinetics_families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH.png create mode 100644 documentation/source/users/rmg/database/images/kinetics_families/Cyclic_Thioether_Formation.png create mode 100644 documentation/source/users/rmg/database/images/kinetics_families/Cyclopentadiene_scission.png delete mode 100644 documentation/source/users/rmg/database/images/kinetics_families/H_shift_cyclopentadiene.png create mode 100644 documentation/source/users/rmg/database/images/kinetics_families/Intra_2+2_cycloaddition_Cd.png create mode 100644 documentation/source/users/rmg/database/images/kinetics_families/Intra_5_membered_conjugated_C=C_C=C_addition.png delete mode 100644 documentation/source/users/rmg/database/images/kinetics_families/Intra_Diels_alder.png create mode 100644 documentation/source/users/rmg/database/images/kinetics_families/Intra_Diels_alder_monocyclic.png create mode 100644 documentation/source/users/rmg/database/images/kinetics_families/Intra_Retro_Diels_alder_bicyclic.png create mode 100644 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zr$3My!=2N-p!JdleTn2(|L4JN0Es$yTd-YpH|Fp7TZshl0CVKzg^HT7f zFe!SAr~siqOGyJEl?uQ!#h&sRz~gBja$Z@K$$9(+1}Udsuy(ky?!TW8PDLu7Fi(bc z{<$l#nSABoM(PxMk?9C&1RmMeB_yt$+pP_89y|c?e#}{V|MNxT<^wJt1q@=C^3Q+W zK%lE`KLOO;`z{tuMs?_;f8k8jFsXDJW4Rvmf1L?`JskQ_c2i+}z7hKWR(qjwq|(vm z+-}O>W&5)>;CH_!sdPlW;rM$S|1G#ceZfU49qS!eCI35EK@_QU#5zg;y(oV!4fqY0 mBhB8sec0~5gXto%znK&&2HFHOCauW8ze`#Mnxz`{xc>u^e=}bI literal 0 HcmV?d00001 From e2bd0182a18c3abfd5aa93c1a8871e07cfe31b34 Mon Sep 17 00:00:00 2001 From: alongd Date: Tue, 6 Mar 2018 16:52:09 -0500 Subject: [PATCH 057/111] Added `Cl1s` chlorine atomType and rearranged He/N2/Ar for better readability --- rmgpy/molecule/atomtype.py | 38 +++++++++++++++++++------------------- 1 file changed, 19 insertions(+), 19 deletions(-) diff --git a/rmgpy/molecule/atomtype.py b/rmgpy/molecule/atomtype.py index 1b5d07546b..c31815bac0 100644 --- a/rmgpy/molecule/atomtype.py +++ b/rmgpy/molecule/atomtype.py @@ -235,25 +235,24 @@ def getFeatures(self): 'H', 'R!H', 'Val4','Val5','Val6','Val7', - 'He', + 'He','Ne','Ar', 'C','Ca','Cs','Csc','Cd','CO','CS','Cdd','Cdc','Ct','Cb','Cbf','C2s','C2sc','C2d','C2dc','C2tc', 'N','N0sc','N1s','N1sc','N1dc','N3s','N3sc','N3d','N3t','N3b','N5sc','N5dc','N5ddc','N5dddc','N5t','N5tc','N5b','N5bd', 'O','Oa','O0sc','O2s','O2sc','O2d','O4sc','O4dc','O4tc','O4b', - 'Ne', + 'Si','Sis','Sid','Sidd','Sit','SiO','Sib','Sibf', 'S','Sa','S0sc','S2s','S2sc','S2d','S2dc','S2tc','S4s','S4sc','S4d','S4dd','S4dc','S4b','S4t','S4tdc','S6s','S6sc','S6d','S6dd','S6ddd','S6dc','S6t','S6td','S6tt','S6tdc', - 'Cl','Ar'] -) + 'Cl','Cl1s']) + atomTypes['R!H'] = AtomType(label='R!H', generic=['R'], specific=[ - 'He', 'Val4','Val5','Val6','Val7', + 'He','Ne','Ar', 'C','Ca','Cs','Csc','Cd','CO','CS','Cdd','Cdc','Ct','Cb','Cbf','C2s','C2sc','C2d','C2dc','C2tc', 'N','N0sc','N1s','N1sc','N1dc','N3s','N3sc','N3d','N3t','N3b','N5sc','N5dc','N5ddc','N5dddc','N5t','N5tc','N5b','N5bd', 'O','Oa','O0sc','O2s','O2sc','O2d','O4sc','O4dc','O4tc','O4b', - 'Ne', 'Si','Sis','Sid','Sidd','Sit','SiO','Sib','Sibf', 'S','Sa','S0sc','S2s','S2sc','S2d','S2dc','S2tc','S4s','S4sc','S4d','S4dd','S4dc','S4b','S4t','S4tdc','S6s','S6sc','S6d','S6dd','S6ddd','S6dc','S6t','S6td','S6tt','S6tdc', - 'Cl','Ar']) + 'Cl','Cl1s']) atomTypes['Val4'] = AtomType(label='Val4', generic=['R','R!H'], specific=[ 'C','Ca','Cs','Csc','Cd','CO','CS','Cdd','Cdc','Ct','Cb','Cbf','C2s','C2sc','C2d','C2dc','C2tc', @@ -267,11 +266,13 @@ def getFeatures(self): 'S','Sa','S0sc','S2s','S2sc','S2d','S2dc','S2tc','S4s','S4sc','S4d','S4dd','S4dc','S4b','S4t','S4tdc','S6s','S6sc','S6d','S6dd','S6ddd','S6dc','S6t','S6td','S6tt','S6tdc']) atomTypes['Val7'] = AtomType(label='Val7', generic=['R','R!H'], specific=[ - 'Cl']) + 'Cl','Cl1s']) atomTypes['H' ] = AtomType('H', generic=['R'], specific=[]) -atomTypes['He' ] = AtomType('He', generic=['R','R!H'], specific=[]) +atomTypes['He' ] = AtomType('He', generic=['R','R!H'], specific=[]) +atomTypes['Ne' ] = AtomType('Ne', generic=['R','R!H'], specific=[]) +atomTypes['Ar' ] = AtomType('Ar', generic=['R','R!H'], specific=[]) atomTypes['C' ] = AtomType('C', generic=['R','R!H','Val4'], specific=['Ca','Cs','Csc','Cd','CO','CS','Cdd','Cdc','Ct','Cb','Cbf','C2s','C2sc','C2d','C2dc','C2tc'], single=[], allDouble=[], rDouble=[], oDouble=[], sDouble=[], triple=[], benzene=[], lonePairs=[], charge=[]) @@ -408,7 +409,6 @@ def getFeatures(self): single=[0], allDouble=[0], rDouble=[0], oDouble=[0], sDouble=[0], triple=[0], benzene=[2], lonePairs=[1], charge=[0]) # examples for S4b: Furane, Benzofurane, Benzo[c]thiophene, Oxazole... -atomTypes['Ne' ] = AtomType('Ne', generic=['R','R!H'], specific=[]) atomTypes['Si' ] = AtomType('Si', generic=['R','R!H','Val4'], specific=['Sis','Sid','Sidd','Sit','SiO','Sib','Sibf'], single=[], allDouble=[], rDouble=[], oDouble=[], sDouble=[], triple=[], benzene=[], lonePairs=[], charge=[]) atomTypes['Sis' ] = AtomType('Sis', generic=['R','R!H','Si','Val4'], specific=[], @@ -504,9 +504,11 @@ def getFeatures(self): single=[0,1,2,3,4], allDouble=[0,1,2], rDouble=[], oDouble=[], sDouble=[], triple=[1,2], benzene=[0], lonePairs=[0], charge=[-1,+1]) # *Composite atomType; examples for S6tdc: [SH2+]#[C-], [N-]=[S+]#N -atomTypes['Cl' ] = AtomType('Cl', generic=['R','R!H','Val7'], specific=[]) +atomTypes['Cl' ] = AtomType('Cl', generic=['R','R!H','Val7'], specific=['Cl1s']) +atomTypes['Cl1s'] = AtomType('Cl1s', generic=['R','R!H','Cl','Val7'], specific=[], + single=[0,1], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[3], charge=[0]) +# examples for Cl1s: HCl, [Cl] -atomTypes['Ar' ] = AtomType('Ar', generic=['R','R!H'], specific=[]) atomTypes['R' ].setActions(incrementBond=['R'], decrementBond=['R'], formBond=['R'], breakBond=['R'], incrementRadical=['R'], decrementRadical=['R'], incrementLonePair=['R'], decrementLonePair=['R']) atomTypes['R!H' ].setActions(incrementBond=['R!H'], decrementBond=['R!H'], formBond=['R!H'], breakBond=['R!H'], incrementRadical=['R!H'], decrementRadical=['R!H'], incrementLonePair=['R!H'], decrementLonePair=['R!H']) @@ -515,10 +517,11 @@ def getFeatures(self): atomTypes['Val6'].setActions(incrementBond=['Val6'], decrementBond=['Val6'], formBond=['Val6'], breakBond=['Val6'], incrementRadical=['Val6'], decrementRadical=['Val6'], incrementLonePair=['Val6'],decrementLonePair=['Val6']) atomTypes['Val7'].setActions(incrementBond=['Val7'], decrementBond=['Val7'], formBond=['Val7'], breakBond=['Val7'], incrementRadical=['Val7'], decrementRadical=['Val7'], incrementLonePair=['Val7'],decrementLonePair=['Val7']) - atomTypes['H' ].setActions(incrementBond=[], decrementBond=[], formBond=['H'], breakBond=['H'], incrementRadical=['H'], decrementRadical=['H'], incrementLonePair=[], decrementLonePair=[]) atomTypes['He' ].setActions(incrementBond=[], decrementBond=[], formBond=[], breakBond=[], incrementRadical=['He'], decrementRadical=['He'], incrementLonePair=[], decrementLonePair=[]) +atomTypes['Ne' ].setActions(incrementBond=[], decrementBond=[], formBond=[], breakBond=[], incrementRadical=['Ne'], decrementRadical=['Ne'], incrementLonePair=[], decrementLonePair=[]) +atomTypes['Ar' ].setActions(incrementBond=[], decrementBond=[], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) atomTypes['C' ].setActions(incrementBond=['C'], decrementBond=['C'], formBond=['C'], breakBond=['C'], incrementRadical=['C'], decrementRadical=['C'], incrementLonePair=['C'], decrementLonePair=['C']) atomTypes['Ca' ].setActions(incrementBond=[], decrementBond=[], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=['C2s']) @@ -568,8 +571,6 @@ def getFeatures(self): atomTypes['O4tc'].setActions(incrementBond=[], decrementBond=['O4dc'], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=['O2d'], decrementLonePair=[]) atomTypes['O4b' ].setActions(incrementBond=[], decrementBond=[], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) -atomTypes['Ne' ].setActions(incrementBond=[], decrementBond=[], formBond=[], breakBond=[], incrementRadical=['Ne'], decrementRadical=['Ne'], incrementLonePair=[], decrementLonePair=[]) - atomTypes['Si' ].setActions(incrementBond=['Si'], decrementBond=['Si'], formBond=['Si'], breakBond=['Si'], incrementRadical=['Si'], decrementRadical=['Si'], incrementLonePair=[], decrementLonePair=[]) atomTypes['Sis' ].setActions(incrementBond=['Sid','SiO'], decrementBond=[], formBond=['Sis'], breakBond=['Sis'], incrementRadical=['Sis'], decrementRadical=['Sis'], incrementLonePair=[], decrementLonePair=[]) atomTypes['Sid' ].setActions(incrementBond=['Sidd','Sit'], decrementBond=['Sis'], formBond=['Sid'], breakBond=['Sid'], incrementRadical=['Sid'], decrementRadical=['Sid'], incrementLonePair=[], decrementLonePair=[]) @@ -606,15 +607,14 @@ def getFeatures(self): atomTypes['S6tt'].setActions(incrementBond=[], decrementBond=['S6td','S6tdc'], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) atomTypes['S6tdc'].setActions(incrementBond=['S6td','S6tdc','S6tt'],decrementBond=['S6dc','S6tdc'],formBond=['S6tdc'],breakBond=['S6tdc'], incrementRadical=['S6tdc'],decrementRadical=['S6tdc'],incrementLonePair=['S4t','S4tdc'],decrementLonePair=[]) +atomTypes['Cl' ].setActions(incrementBond=[], decrementBond=[], formBond=['Cl'], breakBond=['Cl'], incrementRadical=['Cl'], decrementRadical=['Cl'], incrementLonePair=[], decrementLonePair=[]) +atomTypes['Cl1s'].setActions(incrementBond=[], decrementBond=[], formBond=['Cl1s'], breakBond=['Cl1s'], incrementRadical=['Cl1s'], decrementRadical=['Cl1s'], incrementLonePair=[], decrementLonePair=[]) -atomTypes['Cl' ].setActions(incrementBond=[], decrementBond=['Cl'], formBond=['Cl'], breakBond=['Cl'], incrementRadical=['Cl'], decrementRadical=['Cl'], incrementLonePair=[], decrementLonePair=[]) - -atomTypes['Ar' ].setActions(incrementBond=[], decrementBond=[], formBond=[], breakBond=[], incrementRadical=[], decrementRadical=[], incrementLonePair=[], decrementLonePair=[]) #list of elements that do not have more specific atomTypes #these are ordered on priority of picking if we encounter a more general atomType for make allElements=['H', 'C', 'O', 'N', 'S', 'Si', 'Cl', 'Ne', 'Ar', 'He',] -nonSpecifics=['H', 'He', 'Ne', 'Cl', 'Ar',] +nonSpecifics=['H', 'He', 'Ne', 'Ar',] for atomType in atomTypes.values(): for items in [atomType.generic, atomType.specific, From 444d908d8c587a96292268e1ad420ab2c4d90c8e Mon Sep 17 00:00:00 2001 From: alongd Date: Tue, 6 Mar 2018 16:52:25 -0500 Subject: [PATCH 058/111] Added Chlorine atomType to documentation --- documentation/source/reference/molecule/atomtype.rst | 4 ++++ documentation/source/users/rmg/database/introduction.rst | 4 ++++ 2 files changed, 8 insertions(+) diff --git a/documentation/source/reference/molecule/atomtype.rst b/documentation/source/reference/molecule/atomtype.rst index 64bd0f1805..cdc1c5223c 100644 --- a/documentation/source/reference/molecule/atomtype.rst +++ b/documentation/source/reference/molecule/atomtype.rst @@ -115,4 +115,8 @@ Atom type Description ``S6td`` sulfur atom with no lone pairs (valance 6), one triple bond, one double bond and up to one single bond ``S6tt`` sulfur atom with no lone pairs (valance 6) and two triple bonds ``S6tdc`` charged sulfur atom with no lone pairs (valance 6), one to two triple bonds, up to two double bonds, and up to four single bonds +*Chlorine atom types* +------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ +``Cl`` chlorine atom with any local bond structure +``Cl1s`` chlorine atom with three lone pairs and zero to one single bonds =============== ============================================================================================================================================================== diff --git a/documentation/source/users/rmg/database/introduction.rst b/documentation/source/users/rmg/database/introduction.rst index 5eb6f15dfa..6e32bdbac0 100644 --- a/documentation/source/users/rmg/database/introduction.rst +++ b/documentation/source/users/rmg/database/introduction.rst @@ -189,6 +189,10 @@ table below shows all atoms types in RMG. +----------+-------------------+------------------------------------------------------------------------------------------------------------------+ |S6tdc |Sulfur |No lone pairs, one to two triple bonds, up to two double bonds, up to four single bonds, charged -1/-1 | +----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|Cl |Chlorine |No requirements | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|Cl1s |Chlorine |Three lone pairs, zero to one single bonds | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ |He |Helium |No requirements, nonreactive | +----------+-------------------+------------------------------------------------------------------------------------------------------------------+ |Ne |Neon |No requirements, nonreactive | From 7495ad08c7e9388c188d7b6910191c9e545f61ba Mon Sep 17 00:00:00 2001 From: alongd Date: Tue, 6 Mar 2018 16:52:36 -0500 Subject: [PATCH 059/111] Added a chlorine atomType Test --- rmgpy/molecule/atomtypeTest.py | 11 ++++++++++- 1 file changed, 10 insertions(+), 1 deletion(-) diff --git a/rmgpy/molecule/atomtypeTest.py b/rmgpy/molecule/atomtypeTest.py index 4cbd39fa75..44e2aa6344 100644 --- a/rmgpy/molecule/atomtypeTest.py +++ b/rmgpy/molecule/atomtypeTest.py @@ -486,6 +486,9 @@ def setUp(self): # 10 H u0 p0 {4,S} # 11 H u0 p0 {5,S}''') + self.mol73 = Molecule().fromAdjacencyList('''1 H u0 p0 c0 {2,S} + 2 Cl u0 p3 c0 {1,S}''') + def atomType(self, mol, atomID): atom = mol.atoms[atomID] type = getAtomType(atom, mol.getBonds(atom)) @@ -604,7 +607,13 @@ def testSulfurTypes(self): self.assertEqual(self.atomType(self.mol36, 0), 'S6td') self.assertEqual(self.atomType(self.mol37, 1), 'S6tt') self.assertEqual(self.atomType(self.mol70, 0), 'S6tdc') - + + def testChlorineTypes(self): + """ + Test that getAtomType() returns appropriate chlorine atom types. + """ + self.assertEqual(self.atomType(self.mol73, 1), 'Cl1s') + def testOtherTypes(self): """ Test that getAtomType() returns appropriate types for other misc inerts. From 7cd5cf55c09b48c4e932fea948a4e8b1c4f6f5e9 Mon Sep 17 00:00:00 2001 From: alongd Date: Tue, 6 Mar 2018 16:52:57 -0500 Subject: [PATCH 060/111] Avoid generating a charged chlorine atomType in isomorphismTest --- rmgpy/molecule/isomorphismTest.py | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/rmgpy/molecule/isomorphismTest.py b/rmgpy/molecule/isomorphismTest.py index c5a100050a..4ba8d142d8 100644 --- a/rmgpy/molecule/isomorphismTest.py +++ b/rmgpy/molecule/isomorphismTest.py @@ -140,6 +140,7 @@ def load_cases_molecule_atom_types(): ''' output = [] a_types = list(itertools.product(molecule_atom_types, repeat=2)) + uncharged_a_types = ['Cl'] unpaired_electrons = list(itertools.product(range(3), repeat=2)) cross_element_unpaired = list(itertools.product(a_types,unpaired_electrons)) for item in cross_element_unpaired: @@ -155,7 +156,10 @@ def load_cases_molecule_atom_types(): for now, only allow charges up to +1, not +2, +3, even if the unspecified valency allows for that. ''' - charges.append(range(min(val,1)+1)) + if el not in uncharged_a_types: + charges.append(range(min(val,1)+1)) + else: + charges.append((0,0)) charge_combos = list(itertools.product(charges[0],charges[1]))#cross product for both graphs for charge_combo in charge_combos:#combine charge tuple with the cross product of element and unpaired From 6ed0c14993bc8605704da766bc1a34797cc83fc6 Mon Sep 17 00:00:00 2001 From: alongd Date: Tue, 13 Mar 2018 13:14:34 -0400 Subject: [PATCH 061/111] Added C-Cl and C-F to CBS-QB3 BAC Table IX: Petersson GA (1998) J. of Chemical Physics, DOI: 10.1063/1.477794 --- rmgpy/cantherm/statmech.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/rmgpy/cantherm/statmech.py b/rmgpy/cantherm/statmech.py index 39b347a9fd..1881b799a9 100644 --- a/rmgpy/cantherm/statmech.py +++ b/rmgpy/cantherm/statmech.py @@ -705,10 +705,10 @@ def applyEnergyCorrections(E0, modelChemistry, atoms, bonds): 'N-H': 0.06, 'N-N': -0.23, 'N=N': -0.37, 'N#N': -0.64,} elif modelChemistry == 'CBS-QB3': bondEnergies = { - 'C-C': -0.495, 'C-H': -0.045, 'C=C': -0.825, 'C-O': 0.378, 'C=O': 0.743, 'O-H': -0.423, #Table2: Paraskevas, PD (2013). Chemistry-A European J., DOI: 10.1002/chem.201301381 - 'C#C': -0.64, 'C#N': -0.89, 'C-S': 0.43, 'O=S': -0.78, 'S-H': 0.0, 'C-N': -0.13, # Table IX: Petersson GA (1998) J. of Chemical Physics, DOI: 10.1063/1.477794 - 'N-H': -0.42, 'N=O': 1.11, 'N-N': -1.87, 'N=N': -1.58, 'N-O': 0.35, #Table 2: Ashcraft R (2007) J. Phys. Chem. B; DOI: 10.1021/jp073539t - 'N#N': -2.0, 'O=O': -0.2, 'H-H': 1.1, # Unknown source + 'C-C': -0.495,'C-H': -0.045,'C=C': -0.825,'C-O': 0.378,'C=O': 0.743,'O-H': -0.423, #Table2: Paraskevas, PD (2013). Chemistry-A European J., DOI: 10.1002/chem.201301381 + 'C#C': -0.64, 'C#N': -0.89, 'C-S': 0.43, 'O=S': -0.78,'S-H': 0.0, 'C-N': -0.13, 'C-Cl': 1.29, 'C-F': 0.55, # Table IX: Petersson GA (1998) J. of Chemical Physics, DOI: 10.1063/1.477794 + 'N-H': -0.42, 'N=O': 1.11, 'N-N': -1.87, 'N=N': -1.58,'N-O': 0.35, #Table 2: Ashcraft R (2007) J. Phys. Chem. B; DOI: 10.1021/jp073539t + 'N#N': -2.0, 'O=O': -0.2, 'H-H': 1.1, # Unknown source } elif modelChemistry in ['B3LYP/cbsb7', 'B3LYP/6-311G(2d,d,p)', 'DFT_G03_b3lyp','B3LYP/6-311+G(3df,2p)','b3lyp/6-31G**']: bondEnergies = { 'C-H': 0.25, 'C-C': -1.89, 'C=C': -0.40, 'C#C': -1.50, From 4288bec8291637a9fee61fcb1d30cdadb1967eb8 Mon Sep 17 00:00:00 2001 From: alongd Date: Tue, 13 Mar 2018 13:15:03 -0400 Subject: [PATCH 062/111] Added F, I to element.py --- rmgpy/molecule/element.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/rmgpy/molecule/element.py b/rmgpy/molecule/element.py index 9b285ea9ca..2e1318c148 100644 --- a/rmgpy/molecule/element.py +++ b/rmgpy/molecule/element.py @@ -113,9 +113,9 @@ class PeriodicSystem(object): `lone_pairs`: the number of lone pairs an element has """ - valences = {'H': 1, 'He': 0, 'C': 4, 'N': 3, 'O': 2, 'Ne': 0, 'Si': 4, 'S': 2, 'Cl': 1, 'Ar': 0} - valence_electrons = {'H': 1, 'He': 2, 'C': 4, 'N': 5, 'O': 6, 'Ne': 8, 'Si': 4, 'S': 6, 'Cl': 7, 'Ar': 8} - lone_pairs = {'H': 0, 'He': 1, 'C': 0, 'N': 1, 'O': 2, 'Ne': 4, 'Si': 0, 'S': 2, 'Cl': 3, 'Ar': 4} + valences = {'H': 1, 'He': 0, 'C': 4, 'N': 3, 'O': 2, 'F': 1, 'Ne': 0, 'Si': 4, 'S': 2, 'Cl': 1, 'Ar': 0, 'I': 1} + valence_electrons = {'H': 1, 'He': 2, 'C': 4, 'N': 5, 'O': 6, 'F': 7, 'Ne': 8, 'Si': 4, 'S': 6, 'Cl': 7, 'Ar': 8, 'I': 7} + lone_pairs = {'H': 0, 'He': 1, 'C': 0, 'N': 1, 'O': 2, 'F': 3, 'Ne': 4, 'Si': 0, 'S': 2, 'Cl': 3, 'Ar': 4, 'I': 3} ################################################################################ From 87dc475719a1d05aaecf28804d7d8077b0599ffc Mon Sep 17 00:00:00 2001 From: alongd Date: Tue, 13 Mar 2018 13:20:01 -0400 Subject: [PATCH 063/111] Added Cl, Si to group updateFingerprint() --- rmgpy/molecule/group.pxd | 2 ++ rmgpy/molecule/group.py | 40 ++++++++++++++++++++++++++-------------- 2 files changed, 28 insertions(+), 14 deletions(-) diff --git a/rmgpy/molecule/group.pxd b/rmgpy/molecule/group.pxd index 7f2f0aedf7..15112b1047 100644 --- a/rmgpy/molecule/group.pxd +++ b/rmgpy/molecule/group.pxd @@ -118,6 +118,8 @@ cdef class Group(Graph): cdef public short nitrogenCount cdef public short oxygenCount cdef public short sulfurCount + cdef public short chlorineCount + cdef public short siliconCount cdef public short radicalCount cpdef addAtom(self, GroupAtom atom) diff --git a/rmgpy/molecule/group.py b/rmgpy/molecule/group.py index 41bfee17c1..8ecc65e6ba 100644 --- a/rmgpy/molecule/group.py +++ b/rmgpy/molecule/group.py @@ -1117,18 +1117,23 @@ def updateFingerprint(self): isomorphism checks. """ cython.declare(atom=GroupAtom, atomType=AtomType) - cython.declare(carbon=AtomType, nitrogen=AtomType, oxygen=AtomType, sulfur=AtomType) - cython.declare(isCarbon=cython.bint, isNitrogen=cython.bint, isOxygen=cython.bint, isSulfur=cython.bint, radical=cython.int) - + cython.declare(carbon=AtomType, nitrogen=AtomType, oxygen=AtomType, sulfur=AtomType, chlorine=AtomType, silicon=AtomType) + cython.declare(isCarbon=cython.bint, isNitrogen=cython.bint, isOxygen=cython.bint, isSulfur=cython.bint, + isChlorine=cython.bint, isSilicon=cython.bint, radical=cython.int) + carbon = atomTypes['C'] nitrogen = atomTypes['N'] oxygen = atomTypes['O'] sulfur = atomTypes['S'] + chlorine = atomTypes['Cl'] + silicon = atomTypes['Si'] self.carbonCount = 0 self.nitrogenCount = 0 self.oxygenCount = 0 self.sulfurCount = 0 + self.chlorineCount = 0 + self.siliconCount = 0 self.radicalCount = 0 for atom in self.vertices: if len(atom.atomType) == 1: @@ -1137,17 +1142,24 @@ def updateFingerprint(self): isNitrogen = atomType.equivalent(nitrogen) isOxygen = atomType.equivalent(oxygen) isSulfur = atomType.equivalent(sulfur) - if isCarbon and not isNitrogen and not isOxygen and not isSulfur: - self.carbonCount += 1 - elif isNitrogen and not isCarbon and not isOxygen and not isSulfur: - self.nitrogenCount += 1 - elif isOxygen and not isCarbon and not isNitrogen and not isSulfur: - self.oxygenCount += 1 - elif isSulfur and not isCarbon and not isNitrogen and not isOxygen: - self.sulfurCount += 1 - if len(atom.radicalElectrons) == 1: - radical = atom.radicalElectrons[0] - self.radicalCount += radical + isChlorine = atomType.equivalent(chlorine) + isSilicon = atomType.equivalent(silicon) + sum_is_atom = isCarbon + isNitrogen + isOxygen + isSulfur + isChlorine + isSilicon + if sum_is_atom == 1: + if isCarbon: + self.carbonCount += 1 + elif isNitrogen: + self.nitrogenCount += 1 + elif isOxygen: + self.oxygenCount += 1 + elif isSulfur: + self.sulfurCount += 1 + elif isChlorine: + self.chlorineCount += 1 + elif isSilicon: + self.siliconCount += 1 + if len(atom.radicalElectrons) >= 1: + self.radicalCount += atom.radicalElectrons[0] def isIsomorphic(self, other, initialMap=None): """ From 7758183972aaf319485382189a72c5fd7a23b515 Mon Sep 17 00:00:00 2001 From: alongd Date: Tue, 13 Mar 2018 13:20:59 -0400 Subject: [PATCH 064/111] Added is F/Cl/I to Atom in molecule.py Also added isSilicon to molecule.pxd, which eas missing --- rmgpy/molecule/molecule.pxd | 8 ++++++++ rmgpy/molecule/molecule.py | 25 +++++++++++++++++++++++-- 2 files changed, 31 insertions(+), 2 deletions(-) diff --git a/rmgpy/molecule/molecule.pxd b/rmgpy/molecule/molecule.pxd index 2b83565690..f9bf3a6506 100644 --- a/rmgpy/molecule/molecule.pxd +++ b/rmgpy/molecule/molecule.pxd @@ -61,7 +61,15 @@ cdef class Atom(Vertex): cpdef bint isOxygen(self) + cpdef bint isFluorine(self) + + cpdef bint isSilicon(self) + cpdef bint isSulfur(self) + + cpdef bint isChlorine(self) + + cpdef bint isIodine(self) cpdef incrementRadical(self) diff --git a/rmgpy/molecule/molecule.py b/rmgpy/molecule/molecule.py index 77a69d3314..e4775c9508 100644 --- a/rmgpy/molecule/molecule.py +++ b/rmgpy/molecule/molecule.py @@ -307,20 +307,41 @@ def isOxygen(self): """ return self.element.number == 8 + def isFluorine(self): + """ + Return ``True`` if the atom represents a fluorine atom or ``False`` if + not. + """ + return self.element.number == 9 + def isSilicon(self): """ - Return ``True`` if the atom represents an silicon atom or ``False`` if + Return ``True`` if the atom represents a silicon atom or ``False`` if not. """ return self.element.number == 14 def isSulfur(self): """ - Return ``True`` if the atom represents an sulfur atom or ``False`` if + Return ``True`` if the atom represents a sulfur atom or ``False`` if not. """ return self.element.number == 16 + def isChlorine(self): + """ + Return ``True`` if the atom represents a chlorine atom or ``False`` if + not. + """ + return self.element.number == 17 + + def isIodine(self): + """ + Return ``True`` if the atom represents an iodine atom or ``False`` if + not. + """ + return self.element.number == 53 + def incrementRadical(self): """ Update the atom pattern as a result of applying a GAIN_RADICAL action, From f317c69a3f398ae9178040ac4d34d1ea119367c9 Mon Sep 17 00:00:00 2001 From: alongd Date: Tue, 13 Mar 2018 21:18:12 -0400 Subject: [PATCH 065/111] Added Cl and Si to generatePairs() in reaction.py --- rmgpy/reaction.py | 16 ++++++++++------ 1 file changed, 10 insertions(+), 6 deletions(-) diff --git a/rmgpy/reaction.py b/rmgpy/reaction.py index 1eb3558b74..0667f4a0ec 100644 --- a/rmgpy/reaction.py +++ b/rmgpy/reaction.py @@ -916,24 +916,28 @@ def generatePairs(self): productOxygens = [sum([1 for atom in product.molecule[0].atoms if atom.isOxygen()]) for product in products ] reactantNitrogens = [sum([1 for atom in reactant.molecule[0].atoms if atom.isNitrogen()]) for reactant in reactants] productNitrogens = [sum([1 for atom in product.molecule[0].atoms if atom.isNitrogen()]) for product in products ] + reactantSilicons = [sum([1 for atom in reactant.molecule[0].atoms if atom.isSilicon()]) for reactant in reactants] + productSilicons = [sum([1 for atom in product.molecule[0].atoms if atom.isSilicon()]) for product in products ] reactantSulfurs = [sum([1 for atom in reactant.molecule[0].atoms if atom.isSulfur()]) for reactant in reactants] productSulfurs = [sum([1 for atom in product.molecule[0].atoms if atom.isSulfur()]) for product in products ] + reactantChlorines = [sum([1 for atom in reactant.molecule[0].atoms if atom.isChlorine()]) for reactant in reactants] + productChlorines = [sum([1 for atom in product.molecule[0].atoms if atom.isChlorine()]) for product in products ] # Sort the reactants and products by C/O/N/S numbers - reactants = [(carbon, oxygen, nitrogen, sulfur, reactant) for carbon, oxygen, nitrogen, sulfur, reactant - in zip(reactantCarbons,reactantOxygens,reactantNitrogens,reactantSulfurs,reactants)] + reactants = [(carbon, oxygen, nitrogen, silicon, sulfur, chlorine, reactant) for carbon, oxygen, nitrogen, silicon, sulfur, chlorine, reactant + in zip(reactantCarbons,reactantOxygens,reactantNitrogens,reactantSilicons,reactantSulfurs,reactantChlorines,reactants)] reactants.sort() - products = [(carbon, oxygen, nitrogen, sulfur, product) for carbon, oxygen, nitrogen, sulfur, product - in zip(productCarbons,productOxygens,productNitrogens,productSulfurs,products)] + products = [(carbon, oxygen, nitrogen, silicon, sulfur, chlorine, product) for carbon, oxygen, nitrogen, silicon, sulfur, chlorine, product + in zip(productCarbons,productOxygens,productNitrogens,productSilicons,productSulfurs,productChlorines,products)] products.sort() while len(reactants) > 1 and len(products) > 1: - self.pairs.append((reactants[-1][4], products[-1][4])) + self.pairs.append((reactants[-1][6], products[-1][6])) reactants.pop() products.pop() for reactant in reactants: for product in products: - self.pairs.append((reactant[4], product[4])) + self.pairs.append((reactant[6], product[6])) def draw(self, path): """ From dba2f39a31cac5290e969c7b03e30447964b3561 Mon Sep 17 00:00:00 2001 From: Mark Payne Date: Wed, 14 Mar 2018 17:14:47 -0400 Subject: [PATCH 066/111] Update sensitivity example script to point to simulate.py We recently got rid of sensitivity.py --- examples/sensitivity/run.sh | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/examples/sensitivity/run.sh b/examples/sensitivity/run.sh index 714bf04df3..a0ec3759b6 100755 --- a/examples/sensitivity/run.sh +++ b/examples/sensitivity/run.sh @@ -1,4 +1,4 @@ #!/bin/bash -# Run the stand-alone sensitivity analysis on a kinetic mechanism -python ../../scripts/sensitivity.py input.py chem.inp species_dictionary.txt +# Run the stand-alone sensitivity analysis via simulate.py on a kinetic mechanism +python ../../scripts/simulate.py input.py chem.inp species_dictionary.txt From 15365bdc5c9f8e048176d521915971ac0f16e4bc Mon Sep 17 00:00:00 2001 From: Mark Payne Date: Wed, 14 Mar 2018 17:24:04 -0400 Subject: [PATCH 067/111] Update Documentation for Sensitivity Analysis Point the users towards simulate.py --- documentation/source/users/rmg/modules/sensitivity.rst | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/documentation/source/users/rmg/modules/sensitivity.rst b/documentation/source/users/rmg/modules/sensitivity.rst index 227f6c8db2..591175b291 100644 --- a/documentation/source/users/rmg/modules/sensitivity.rst +++ b/documentation/source/users/rmg/modules/sensitivity.rst @@ -9,9 +9,9 @@ For sensitivity analysis, RMG-Py must be compiled with the DASPK solver, which i some dependency restrictions. (See :ref:`License Restrictions on Dependencies ` for more details.) Sensitivity analysis can be conducted in a standalone system for an existing kinetics model in Chemkin format. -To use the sensitivity analysis standalone module:: +To run sensitivity analysis, use the simulate module in RMG-Py/scripts:: - python sensitivity.py input.py chem.inp species_dictionary.txt + python simulate.py input.py chem.inp species_dictionary.txt where ``chem.inp`` is the CHEMKIN file and the ``species_dictionary.txt`` contains the dictionary of species associated with the CHEMKIN file. ``input.py`` is an input file similar to one used for an RMG job but From 35f94756a795ea301d1fb7753c22b8e26d38d955 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Fri, 23 Feb 2018 15:53:06 -0500 Subject: [PATCH 068/111] Use Molecule.getNetCharge in ForbiddenStructures to avoid duplication --- rmgpy/data/base.py | 5 +---- 1 file changed, 1 insertion(+), 4 deletions(-) diff --git a/rmgpy/data/base.py b/rmgpy/data/base.py index ff8fb96767..ad0601c9a7 100644 --- a/rmgpy/data/base.py +++ b/rmgpy/data/base.py @@ -1280,10 +1280,7 @@ def isMoleculeForbidden(self, molecule): return True # Until we have more thermodynamic data of molecular ions we will forbid them - molecule_charge = 0 - for atom in molecule.atoms: - molecule_charge += atom.charge - if molecule_charge != 0: + if molecule.getNetCharge() != 0: return True return False From c09b81387c7d114b536b92be60b49bf91829c7ed Mon Sep 17 00:00:00 2001 From: Max Liu Date: Mon, 5 Mar 2018 20:03:05 -0500 Subject: [PATCH 069/111] Refactor forbidden structure loading and checking Improved flexibility in defining forbidden structures Can now define molecule or species in addition to group --- rmgpy/data/base.py | 51 ++++++++++++++++++++++++++++++---------------- 1 file changed, 33 insertions(+), 18 deletions(-) diff --git a/rmgpy/data/base.py b/rmgpy/data/base.py index ad0601c9a7..76a6b63504 100644 --- a/rmgpy/data/base.py +++ b/rmgpy/data/base.py @@ -1267,17 +1267,27 @@ def isMoleculeForbidden(self, molecule): contains forbidden functionality, or ``False`` if not. Labeled atoms on the forbidden structures and the molecule are honored. """ + from rmgpy.species import Species + for entry in self.entries.values(): - entryLabeledAtoms = entry.item.getLabeledAtoms() - moleculeLabeledAtoms = molecule.getLabeledAtoms() - initialMap = {} - for label in entryLabeledAtoms: - # all group labels must be present in the molecule - if label not in moleculeLabeledAtoms: break - initialMap[moleculeLabeledAtoms[label]] = entryLabeledAtoms[label] - else: - if molecule.isMappingValid(entry.item, initialMap) and molecule.isSubgraphIsomorphic(entry.item, initialMap): + if isinstance(entry.item, Molecule) or isinstance(entry.item, Species): + # Perform an isomorphism check + if entry.item.isIsomorphic(molecule): return True + elif isinstance(entry.item, Group): + # We need to do subgraph isomorphism + entryLabeledAtoms = entry.item.getLabeledAtoms() + moleculeLabeledAtoms = molecule.getLabeledAtoms() + initialMap = {} + for label in entryLabeledAtoms: + # all group labels must be present in the molecule + if label not in moleculeLabeledAtoms: break + initialMap[moleculeLabeledAtoms[label]] = entryLabeledAtoms[label] + else: + if molecule.isMappingValid(entry.item, initialMap) and molecule.isSubgraphIsomorphic(entry.item, initialMap): + return True + else: + raise NotImplementedError # Until we have more thermodynamic data of molecular ions we will forbid them if molecule.getNetCharge() != 0: @@ -1298,22 +1308,27 @@ def saveOld(self, path): """ self.saveOldDictionary(path) - def loadEntry(self, label, molecule=None, group=None, shortDesc='', longDesc=''): + def loadEntry(self, label, group=None, molecule=None, species=None, shortDesc='', longDesc=''): """ Load an entry from the forbidden structures database. This method is automatically called during loading of the forbidden structures database. """ - assert molecule is not None or group is not None - assert not (molecule is not None and group is not None) + from rmgpy.species import Species + + if sum([bool(molecule), bool(group), bool(species)]) != 1: + raise DatabaseError('A forbidden group should be defined with exactly one item from ' + 'the following options: group, molecule, or species.') if molecule is not None: - item = Molecule.fromAdjacencyList(molecule) + item = Molecule().fromAdjacencyList(molecule) + elif species is not None: + item = Species().fromAdjacencyList(species) + item.generate_resonance_structures() elif group is not None: - if ( group[0:3].upper() == 'OR{' or - group[0:4].upper() == 'AND{' or - group[0:7].upper() == 'NOT OR{' or - group[0:8].upper() == 'NOT AND{' - ): + if (group[0:3].upper() == 'OR{' or + group[0:4].upper() == 'AND{' or + group[0:7].upper() == 'NOT OR{' or + group[0:8].upper() == 'NOT AND{'): item = makeLogicNode(group) else: item = Group().fromAdjacencyList(group) From ac004c6e3fd960fe0082a8d6ec63b82f555e793f Mon Sep 17 00:00:00 2001 From: Max Liu Date: Thu, 15 Mar 2018 12:15:29 -0400 Subject: [PATCH 070/111] Add unit tests for forbidden structure loading and checking --- rmgpy/data/baseTest.py | 101 ++++++++++++++++++++++++++++++++++++++++- 1 file changed, 99 insertions(+), 2 deletions(-) diff --git a/rmgpy/data/baseTest.py b/rmgpy/data/baseTest.py index c1f4528c6e..9fab6afa90 100644 --- a/rmgpy/data/baseTest.py +++ b/rmgpy/data/baseTest.py @@ -32,8 +32,8 @@ import unittest from external.wip import work_in_progress -from rmgpy.data.base import Entry, Database -from rmgpy.molecule import Group +from rmgpy.data.base import Entry, Database, ForbiddenStructures +from rmgpy.molecule import Group, Molecule ################################################################################ @@ -117,6 +117,103 @@ def testMatchNodeToNode(self): self.assertFalse(self.database.matchNodeToNode(entry1,entry2)) +class TestForbiddenStructures(unittest.TestCase): + + def setUp(self): + self.database = ForbiddenStructures() + + def test_forbidden_group(self): + """Test that we can load and check a forbidden group.""" + test = """ +1 C u2 p0 {2,D} +2 C u0 {1,D} +""" + self.database.loadEntry( + label='test', + group=test, + ) + + molecule = Molecule().fromAdjacencyList(""" +multiplicity 3 +1 C u2 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""") + + self.assertTrue(self.database.isMoleculeForbidden(molecule)) + + def test_forbidden_molecule(self): + """Test that we can load and check a forbidden molecule.""" + test = """ +1 C u4 p0 c0 +""" + self.database.loadEntry( + label='test', + molecule=test, + ) + + molecule = Molecule().fromAdjacencyList(""" +1 C u4 p0 c0 +""") + + self.assertTrue(self.database.isMoleculeForbidden(molecule)) + + def test_forbidden_species(self): + """Test that we can load and check a forbidden species. + + This is a hypothetical test, we don't actually forbid benzene.""" + test = """ +1 C u0 p0 c0 {2,D} {6,S} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""" + self.database.loadEntry( + label='test', + species=test, + ) + + molecule1 = Molecule().fromAdjacencyList(""" +1 C u0 p0 c0 {2,D} {6,S} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""") + molecule2 = Molecule().fromAdjacencyList(""" +1 C u0 p0 c0 {2,B} {6,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {8,S} +3 C u0 p0 c0 {2,B} {4,B} {9,S} +4 C u0 p0 c0 {3,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {1,B} {5,B} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""") + + self.assertTrue(self.database.isMoleculeForbidden(molecule1)) + self.assertTrue(self.database.isMoleculeForbidden(molecule2)) + ################################################################################ From 20341406c88d353d0c1025791d353f2633c8af32 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Thu, 15 Mar 2018 15:48:44 -0400 Subject: [PATCH 071/111] fixup! Refactor forbidden structure loading and checking --- rmgpy/data/base.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rmgpy/data/base.py b/rmgpy/data/base.py index 76a6b63504..6b956873b7 100644 --- a/rmgpy/data/base.py +++ b/rmgpy/data/base.py @@ -1287,7 +1287,7 @@ def isMoleculeForbidden(self, molecule): if molecule.isMappingValid(entry.item, initialMap) and molecule.isSubgraphIsomorphic(entry.item, initialMap): return True else: - raise NotImplementedError + raise NotImplementedError('Checking is only implemented for forbidden Groups, Molecule, and Species.') # Until we have more thermodynamic data of molecular ions we will forbid them if molecule.getNetCharge() != 0: From e8fe4de1d17dcfe394411db8a0c01e5a7104bb2b Mon Sep 17 00:00:00 2001 From: Max Liu Date: Thu, 15 Mar 2018 16:14:04 -0400 Subject: [PATCH 072/111] Add documentation for new forbidden structure types --- .../users/rmg/database/introduction.rst | 46 +++++++++++++++++-- 1 file changed, 41 insertions(+), 5 deletions(-) diff --git a/documentation/source/users/rmg/database/introduction.rst b/documentation/source/users/rmg/database/introduction.rst index 6e32bdbac0..81033965c6 100644 --- a/documentation/source/users/rmg/database/introduction.rst +++ b/documentation/source/users/rmg/database/introduction.rst @@ -218,12 +218,12 @@ or products that are forbidden. These groups are stored in in the file located To ban certain specific pathways in the kinetics families, a `forbidden` group must be created, like the following group -in the ``intra_H_migration`` family :: +in the ``intra_H_migration`` family: :: forbidden( label = "bridged56_1254", - group = - """"""" + group = + """ 1 *1 C 1 {2,S} {6,S} 2 *4 C 0 {1,S} {3,S} {7,S} 3 C 0 {2,S} {4,S} @@ -234,9 +234,9 @@ in the ``intra_H_migration`` family :: 8 *3 H 0 {4,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" - + """, ) @@ -245,6 +245,42 @@ specific kinetics family's folder ``RMG-database/input/kinetics/family_name/`` alongside normal group entries. The starred atoms in the forbidden group ban the specified reaction recipe from occurring in matched products and reactants. +In addition for forbidding groups, there is the option of forbidding specific +molecules or species. Forbidding a molecule will prevent that exact structure +from being generated, while forbidding a species will prevent any of its resonance +structures from being generated. To specify a forbidden molecule or species, simply +replace the ``group`` keyword with ``molecule`` or ``species``: :: + + # This forbids a molecule + forbidden( + label = "C_quintet", + molecule = + """ + multiplicity 5 + 1 C u4 p0 + """, + shortDesc = u"""""", + longDesc = + u""" + + """, + ) + + # This forbids a species + forbidden( + label = "C_quintet", + species = + """ + multiplicity 5 + 1 C u4 p0 + """, + shortDesc = u"""""", + longDesc = + u""" + + """, + ) + Hierarchical Trees ------------------ Groups are ordered into the nodes of a hierarchical trees which is written From e1e3bb7951355c62b57fae685d48e20ac4eae75b Mon Sep 17 00:00:00 2001 From: alongd Date: Tue, 13 Mar 2018 23:34:40 -0400 Subject: [PATCH 073/111] Removed reaction duplicate checks --- rmgpy/rmg/main.py | 17 ----------------- 1 file changed, 17 deletions(-) diff --git a/rmgpy/rmg/main.py b/rmgpy/rmg/main.py index d47bc6cce4..e7ced287d1 100644 --- a/rmgpy/rmg/main.py +++ b/rmgpy/rmg/main.py @@ -824,23 +824,6 @@ def check_model(self): if spc.isIsomorphic(spc2): logging.warning('species {0} is isomorphic to species {1} in the edge. Note this does not affect the generated model. If you would like to report this to help make RMG better please open a GitHub issue with the following output: \n{2}\n{3}'.format(spc.label,spc2.label,spc.toAdjacencyList(),spc2.toAdjacencyList())) - for i,rxn1 in enumerate(self.reactionModel.core.reactions): - for j in xrange(i): - rxn2 = self.reactionModel.core.reactions[j] - if not(rxn1.duplicate and rxn2.duplicate) and rxn1.isIsomorphic(rxn2): - logging.warning('rxn {0} in the core has duplicate reactions that are unmarked these reactions may duplicate each other:'.format(str(rxn1))) - logging.warning('index: {0}, \n rxn: {1!r}'.format(i,rxn1)) - logging.warning('index: {0}, \n rxn: {1!r}'.format(j,rxn2)) - - for i,rxn1 in enumerate(self.reactionModel.edge.reactions): - for j in xrange(i): - rxn2 = self.reactionModel.edge.reactions[j] - if not(rxn1.duplicate and rxn2.duplicate) and rxn1.isIsomorphic(rxn2): - logging.warning('rxn {0} in the edge has duplicate reactions that are unmarked these reactions may duplicate each other:'.format(str(rxn1))) - logging.warning('index: {0}, \n rxn: {1!r}'.format(i,rxn1)) - logging.warning('index: {0}, \n rxn: {1!r}'.format(j,rxn2)) - - def makeSeedMech(self,firstTime=False): """ causes RMG to make a seed mechanism out of the current chem_annotated.inp and species_dictionary.txt From 73cb0f4388f6e5a94c0459c1e3f2cdb501c0d3d8 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Thu, 15 Mar 2018 23:09:17 -0400 Subject: [PATCH 074/111] Minor formatting fixes to check_model --- rmgpy/rmg/main.py | 25 ++++++++++++++++++------- 1 file changed, 18 insertions(+), 7 deletions(-) diff --git a/rmgpy/rmg/main.py b/rmgpy/rmg/main.py index e7ced287d1..2252a9ba15 100644 --- a/rmgpy/rmg/main.py +++ b/rmgpy/rmg/main.py @@ -811,19 +811,30 @@ def check_model(self): """ Run checks on the RMG model """ - #check that no two species in core or edge are isomorphic - for i,spc in enumerate(self.reactionModel.core.species): + logging.info('Performing final model checks...') + + # Check that no two species in core or edge are isomorphic + for i, spc in enumerate(self.reactionModel.core.species): for j in xrange(i): spc2 = self.reactionModel.core.species[j] if spc.isIsomorphic(spc2): - raise CoreError('Although the model has completed, species {0} is isomorphic to species {1} in the core. Please open an issue on GitHub with the following output: \n{2}\n{3}'.format(spc.label,spc2.label,spc.toAdjacencyList(),spc2.toAdjacencyList())) - - for i,spc in enumerate(self.reactionModel.edge.species): + raise CoreError( + 'Although the model has completed, species {0} is isomorphic to species {1} in the core. ' + 'Please open an issue on GitHub with the following output:' + '\n{2}\n{3}'.format(spc.label, spc2.label, spc.toAdjacencyList(), spc2.toAdjacencyList()) + ) + + for i, spc in enumerate(self.reactionModel.edge.species): for j in xrange(i): spc2 = self.reactionModel.edge.species[j] if spc.isIsomorphic(spc2): - logging.warning('species {0} is isomorphic to species {1} in the edge. Note this does not affect the generated model. If you would like to report this to help make RMG better please open a GitHub issue with the following output: \n{2}\n{3}'.format(spc.label,spc2.label,spc.toAdjacencyList(),spc2.toAdjacencyList())) - + logging.warning( + 'Species {0} is isomorphic to species {1} in the edge. This does not affect ' + 'the generated model. If you would like to report this to help make RMG better ' + 'please open a GitHub issue with the following output:' + '\n{2}\n{3}'.format(spc.label, spc2.label, spc.toAdjacencyList(), spc2.toAdjacencyList()) + ) + def makeSeedMech(self,firstTime=False): """ causes RMG to make a seed mechanism out of the current chem_annotated.inp and species_dictionary.txt From 5f48eb591cfa19b408aeff138e83c3adee9dec6f Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Fri, 16 Feb 2018 19:47:24 -0500 Subject: [PATCH 075/111] Cythonize part of loadChemkinFile For very large models, calling loadChemkinFile is a very slow process. The slowest part of the code is the processing of duplicate reactions. This creates a new cythonized method that processes the duplicates, which leads to significant speed-up. --- rmgpy/chemkin.pxd | 34 +++++++++ rmgpy/{chemkin.py => chemkin.pyx} | 119 +++++++++++++++++------------- setup.py | 1 + 3 files changed, 101 insertions(+), 53 deletions(-) create mode 100644 rmgpy/chemkin.pxd rename rmgpy/{chemkin.py => chemkin.pyx} (98%) diff --git a/rmgpy/chemkin.pxd b/rmgpy/chemkin.pxd new file mode 100644 index 0000000000..71662d4ea0 --- /dev/null +++ b/rmgpy/chemkin.pxd @@ -0,0 +1,34 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- + +############################################################################### +# # +# RMG - Reaction Mechanism Generator # +# # +# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # +# # +# Permission is hereby granted, free of charge, to any person obtaining a # +# copy of this software and associated documentation files (the 'Software'), # +# to deal in the Software without restriction, including without limitation # +# the rights to use, copy, modify, merge, publish, distribute, sublicense, # +# and/or sell copies of the Software, and to permit persons to whom the # +# Software is furnished to do so, subject to the following conditions: # +# # +# The above copyright notice and this permission notice shall be included in # +# all copies or substantial portions of the Software. # +# # +# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR # +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, # +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE # +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER # +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING # +# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER # +# DEALINGS IN THE SOFTWARE. # +# # +############################################################################### + +from rmgpy.reaction cimport Reaction +from rmgpy.kinetics.model cimport KineticsModel + +cdef _process_duplicate_reactions(list reactionList) diff --git a/rmgpy/chemkin.py b/rmgpy/chemkin.pyx similarity index 98% rename from rmgpy/chemkin.py rename to rmgpy/chemkin.pyx index 7870fd2f08..efbb81e967 100644 --- a/rmgpy/chemkin.py +++ b/rmgpy/chemkin.pyx @@ -847,7 +847,6 @@ def loadChemkinFile(path, dictionaryPath=None, transportPath=None, readComments and reactions in the Chemkin file. The 'thermoPath' point to a separate thermo file, or, if 'None' is specified, the function will look for the thermo database within the chemkin mechanism file """ - speciesList = []; speciesDict = {}; speciesAliases = {} reactionList = [] @@ -857,15 +856,13 @@ def loadChemkinFile(path, dictionaryPath=None, transportPath=None, readComments # HTML output. if dictionaryPath: speciesDict = loadSpeciesDictionary(dictionaryPath) - + with open(path, 'r+b') as f: line0 = f.readline() while line0 != '': line = removeCommentFromLine(line0)[0] line = line.strip() - tokens = line.split() - tokens_upper = line.upper().split() if 'SPECIES' in line.upper(): # Unread the line (we'll re-read it in readReactionBlock()) @@ -898,27 +895,64 @@ def loadChemkinFile(path, dictionaryPath=None, transportPath=None, readComments readThermoBlock(f, speciesDict) break line0 = f.readline() - # Index the reactions now to have identical numbering as in Chemkin + # Index the reactions now to have identical numbering as in Chemkin index = 0 for reaction in reactionList: index += 1 reaction.index = index - # Check for marked (and unmarked!) duplicate reactions - # Combine marked duplicate reactions into a single reaction using MultiKinetics - # Raise exception for unmarked duplicate reactions - duplicateReactionsToRemove = [] - duplicateReactionsToAdd = [] - for index1 in range(len(reactionList)): + # Process duplicate reactions + _process_duplicate_reactions(reactionList) + + # If the transport path is given, then read it to obtain the transport + # properties + if transportPath: + loadTransportFile(transportPath, speciesDict) + + if not useChemkinNames: + # Apply species aliases if known + for spec in speciesList: + try: + spec.label = speciesAliases[spec.label] + except KeyError: + pass + + # Attempt to extract index from species label + indexPattern = re.compile(r'\(\d+\)$') + for spec in speciesList: + if indexPattern.search(spec.label): + label, sep, index = spec.label[:-1].rpartition('(') + spec.label = label + spec.index = int(index) + + reactionList.sort(key=lambda reaction: reaction.index) + return speciesList, reactionList + + +cdef _process_duplicate_reactions(list reactionList): + """ + Check for marked (and unmarked!) duplicate reactions + Combine marked duplicate reactions into a single reaction using MultiKinetics + Raise exception for unmarked duplicate reactions + """ + cdef list duplicateReactionsToRemove = [] + cdef list duplicateReactionsToAdd = [] + cdef int index1, index2 + cdef Reaction reaction, reaction1, reaction2 + cdef KineticsModel kinetics + + for index1 in xrange(len(reactionList)): reaction1 = reactionList[index1] if reaction1 in duplicateReactionsToRemove: continue - for index2 in range(index1+1, len(reactionList)): + for index2 in xrange(index1 + 1, len(reactionList)): reaction2 = reactionList[index2] - if reaction1.reactants == reaction2.reactants and reaction1.products == reaction2.products and reaction1.specificCollider == reaction2.specificCollider: + if (reaction1.reactants == reaction2.reactants + and reaction1.products == reaction2.products + and reaction1.specificCollider == reaction2.specificCollider): if reaction1.duplicate and reaction2.duplicate: - + if isinstance(reaction1, LibraryReaction) and isinstance(reaction2, LibraryReaction): assert reaction1.library == reaction2.library if reaction1 not in duplicateReactionsToRemove: @@ -930,16 +964,19 @@ def loadChemkinFile(path, dictionaryPath=None, transportPath=None, readComments _kinetics.Arrhenius): kinetics = _kinetics.MultiArrhenius() else: - logging.warning('Unexpected kinetics type {0} for duplicate reaction {1}. Not combining reactions.'.format(reaction1.kinetics.__class__, reaction1)) + logging.warning( + 'Unexpected kinetics type {0} for duplicate reaction {1}. ' + 'Not combining reactions.'.format(reaction1.kinetics.__class__, reaction1) + ) continue reaction = LibraryReaction( - index = reaction1.index, - reactants = reaction1.reactants, - products = reaction1.products, - specificCollider = reaction1.specificCollider, - kinetics = kinetics, - library = reaction1.library, - duplicate = False, + index=reaction1.index, + reactants=reaction1.reactants, + products=reaction1.products, + specificCollider=reaction1.specificCollider, + kinetics=kinetics, + library=reaction1.library, + duplicate=False, ) duplicateReactionsToAdd.append(reaction) kinetics.arrhenius = [reaction1.kinetics] @@ -949,7 +986,7 @@ def loadChemkinFile(path, dictionaryPath=None, transportPath=None, readComments # Do not use as duplicate reactions if it's not a library reaction # Template reactions should be kept separate continue - + if (isinstance(reaction.kinetics, _kinetics.MultiPDepArrhenius) and isinstance(reaction2.kinetics, @@ -957,46 +994,22 @@ def loadChemkinFile(path, dictionaryPath=None, transportPath=None, readComments reaction.kinetics.arrhenius.append(reaction2.kinetics) elif (isinstance(reaction.kinetics, _kinetics.MultiArrhenius) and - isinstance(reaction2.kinetics, - _kinetics.Arrhenius)): + isinstance(reaction2.kinetics, + _kinetics.Arrhenius)): reaction.kinetics.arrhenius.append(reaction2.kinetics) else: raise ChemkinError('Mixed kinetics for duplicate reaction {0}.'.format(reaction)) - + duplicateReactionsToRemove.append(reaction2) elif reaction1.kinetics.isPressureDependent() == reaction2.kinetics.isPressureDependent(): - # If both reactions are pressure-independent or both are pressure-dependent, then they need duplicate tags - # Chemkin treates pdep and non-pdep reactions as different, so those are okay + # If both reactions are pressure-independent or both are pressure-dependent, then they need + # duplicate tags. Chemkin treates pdep and non-pdep reactions as different, so those are okay raise ChemkinError('Encountered unmarked duplicate reaction {0}.'.format(reaction1)) - + for reaction in duplicateReactionsToRemove: reactionList.remove(reaction) reactionList.extend(duplicateReactionsToAdd) - # If the transport path is given, then read it to obtain the transport - # properties - if transportPath: - loadTransportFile(transportPath, speciesDict) - - if not useChemkinNames: - # Apply species aliases if known - for spec in speciesList: - try: - spec.label = speciesAliases[spec.label] - except KeyError: - pass - - # Attempt to extract index from species label - indexPattern = re.compile(r'\(\d+\)$') - for spec in speciesList: - if indexPattern.search(spec.label): - label, sep, index = spec.label[:-1].rpartition('(') - spec.label = label - spec.index = int(index) - - reactionList.sort(key=lambda reaction: reaction.index) - return speciesList, reactionList - def readSpeciesBlock(f, speciesDict, speciesAliases, speciesList): """ diff --git a/setup.py b/setup.py index bddbb75ea7..58cf01b0d2 100644 --- a/setup.py +++ b/setup.py @@ -109,6 +109,7 @@ def getMainExtensionModules(): Extension('rmgpy.quantity', ['rmgpy/quantity.py'], include_dirs=['.']), Extension('rmgpy.reaction', ['rmgpy/reaction.py'], include_dirs=['.']), Extension('rmgpy.species', ['rmgpy/species.py'], include_dirs=['.']), + Extension('rmgpy.chemkin', ['rmgpy/chemkin.pyx'], include_dirs=['.']), ] def getSolverExtensionModules(): From 83c53c4d66b39a35beb91066eee13fddafcec1ca Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Mon, 19 Feb 2018 11:22:59 -0500 Subject: [PATCH 076/111] Add flag for checking duplicates --- rmgpy/chemkin.pyx | 6 ++++-- rmgpy/solver/baseTest.py | 2 +- 2 files changed, 5 insertions(+), 3 deletions(-) diff --git a/rmgpy/chemkin.pyx b/rmgpy/chemkin.pyx index efbb81e967..24d48a708d 100644 --- a/rmgpy/chemkin.pyx +++ b/rmgpy/chemkin.pyx @@ -841,7 +841,8 @@ def loadTransportFile(path, speciesDict): comment = comment.strip(), ) -def loadChemkinFile(path, dictionaryPath=None, transportPath=None, readComments = True, thermoPath = None, useChemkinNames=False): +def loadChemkinFile(path, dictionaryPath=None, transportPath=None, readComments=True, thermoPath=None, + useChemkinNames=False, checkDuplicates=True): """ Load a Chemkin input file located at `path` on disk to `path`, returning lists of the species and reactions in the Chemkin file. The 'thermoPath' point to a separate thermo file, or, if 'None' is @@ -902,7 +903,8 @@ def loadChemkinFile(path, dictionaryPath=None, transportPath=None, readComments reaction.index = index # Process duplicate reactions - _process_duplicate_reactions(reactionList) + if checkDuplicates: + _process_duplicate_reactions(reactionList) # If the transport path is given, then read it to obtain the transport # properties diff --git a/rmgpy/solver/baseTest.py b/rmgpy/solver/baseTest.py index bc2d025ce5..5268893084 100644 --- a/rmgpy/solver/baseTest.py +++ b/rmgpy/solver/baseTest.py @@ -55,7 +55,7 @@ def setUp(self): chemkinFile = os.path.join(folder, 'chemkin/chem.inp') spc_dict = os.path.join(folder, 'chemkin/species_dictionary.txt') - self.rmg = loadRMGPyJob(inputFile, chemkinFile, spc_dict, generateImages=False) + self.rmg = loadRMGPyJob(inputFile, chemkinFile, spc_dict, generateImages=False, checkDuplicates=False) def testSurfaceInitialization(self): """ From 0fc46c8bc6741a01ba565745322beae3e0e933ab Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Mon, 19 Feb 2018 17:33:56 -0500 Subject: [PATCH 077/111] Add foreign flags to tools/scripts Include the foreign flag in simulate.py and generateFluxDiagram.py scripts, similar to generateChemkinHTML.py. If not specified, assume that the Chemkin file was generated by RMG and do not check for duplicates. Also use the checkDuplicates option in generateChemkinHTML.py. --- rmgpy/tools/fluxdiagram.py | 5 +++-- rmgpy/tools/loader.py | 21 ++++++++++++++------- rmgpy/tools/simulate.py | 4 ++-- scripts/generateChemkinHTML.py | 3 ++- scripts/generateFluxDiagram.py | 9 ++++++--- scripts/simulate.py | 9 ++++++--- 6 files changed, 33 insertions(+), 18 deletions(-) diff --git a/rmgpy/tools/fluxdiagram.py b/rmgpy/tools/fluxdiagram.py index d940543044..875a574a17 100644 --- a/rmgpy/tools/fluxdiagram.py +++ b/rmgpy/tools/fluxdiagram.py @@ -442,7 +442,7 @@ def loadChemkinOutput(outputFile, reactionModel): ################################################################################ def createFluxDiagram(inputFile, chemkinFile, speciesDict, savePath=None, speciesPath=None, java=False, settings=None, - chemkinOutput='', centralSpecies=None, diffusionLimited=True): + chemkinOutput='', centralSpecies=None, diffusionLimited=True, checkDuplicates=True): """ Generates the flux diagram based on a condition 'inputFile', chemkin.inp chemkinFile, a speciesDict txt file, plus an optional chemkinOutput file. @@ -454,7 +454,8 @@ def createFluxDiagram(inputFile, chemkinFile, speciesDict, savePath=None, specie else: generateImages = False - rmg = loadRMGJob(inputFile, chemkinFile, speciesDict, generateImages=generateImages, useJava=java) + rmg = loadRMGJob(inputFile, chemkinFile, speciesDict, + generateImages=generateImages, useJava=java, checkDuplicates=checkDuplicates) if savePath is None: savePath = os.path.join(rmg.outputDirectory, 'flux') diff --git a/rmgpy/tools/loader.py b/rmgpy/tools/loader.py index d0c4e8a6d7..da27c3b0cd 100644 --- a/rmgpy/tools/loader.py +++ b/rmgpy/tools/loader.py @@ -39,19 +39,23 @@ from rmgpy.solver.liquid import LiquidReactor from rmgpy.solver.base import TerminationConversion -def loadRMGJob(inputFile, chemkinFile=None, speciesDict=None, generateImages=True, useJava=False, useChemkinNames=False): +def loadRMGJob(inputFile, chemkinFile=None, speciesDict=None, generateImages=True, useJava=False, + useChemkinNames=False, checkDuplicates=True): if useJava: # The argument is an RMG-Java input file - rmg = loadRMGJavaJob(inputFile, chemkinFile, speciesDict, generateImages, useChemkinNames=useChemkinNames) + rmg = loadRMGJavaJob(inputFile, chemkinFile, speciesDict, generateImages, + useChemkinNames=useChemkinNames, checkDuplicates=checkDuplicates) else: # The argument is an RMG-Py input file - rmg = loadRMGPyJob(inputFile, chemkinFile, speciesDict, generateImages, useChemkinNames=useChemkinNames) + rmg = loadRMGPyJob(inputFile, chemkinFile, speciesDict, generateImages, + useChemkinNames=useChemkinNames, checkDuplicates=checkDuplicates) return rmg -def loadRMGPyJob(inputFile, chemkinFile=None, speciesDict=None, generateImages=True, useChemkinNames=False): +def loadRMGPyJob(inputFile, chemkinFile=None, speciesDict=None, generateImages=True, + useChemkinNames=False, checkDuplicates=True): """ Load the results of an RMG-Py job generated from the given `inputFile`. """ @@ -67,7 +71,8 @@ def loadRMGPyJob(inputFile, chemkinFile=None, speciesDict=None, generateImages=T chemkinFile = os.path.join(os.path.dirname(inputFile), 'chemkin', 'chem.inp') if not speciesDict: speciesDict = os.path.join(os.path.dirname(inputFile), 'chemkin', 'species_dictionary.txt') - speciesList, reactionList = loadChemkinFile(chemkinFile, speciesDict, useChemkinNames=useChemkinNames) + speciesList, reactionList = loadChemkinFile(chemkinFile, speciesDict, + useChemkinNames=useChemkinNames, checkDuplicates=checkDuplicates) # Map species in input file to corresponding species in Chemkin file speciesDict = {} @@ -121,7 +126,8 @@ def loadRMGPyJob(inputFile, chemkinFile=None, speciesDict=None, generateImages=T return rmg -def loadRMGJavaJob(inputFile, chemkinFile=None, speciesDict=None, useChemkinNames=False): +def loadRMGJavaJob(inputFile, chemkinFile=None, speciesDict=None, + useChemkinNames=False, checkDuplicates=True): """ Load the results of an RMG-Java job generated from the given `inputFile`. """ @@ -139,7 +145,8 @@ def loadRMGJavaJob(inputFile, chemkinFile=None, speciesDict=None, useChemkinName chemkinFile = os.path.join(os.path.dirname(inputFile), 'chemkin', 'chem.inp') if not speciesDict: speciesDict = os.path.join(os.path.dirname(inputFile), 'RMG_Dictionary.txt') - speciesList, reactionList = loadChemkinFile(chemkinFile, speciesDict, useChemkinNames=useChemkinNames) + speciesList, reactionList = loadChemkinFile(chemkinFile, speciesDict, + useChemkinNames=useChemkinNames, checkDuplicates=checkDuplicates) # Bath gas species don't appear in RMG-Java species dictionary, so handle # those as a special case diff --git a/rmgpy/tools/simulate.py b/rmgpy/tools/simulate.py index b4b46f511d..3da1b14d0a 100644 --- a/rmgpy/tools/simulate.py +++ b/rmgpy/tools/simulate.py @@ -138,14 +138,14 @@ def simulate(rmg, diffusionLimited=True): if reactionSystem.sensitiveSpecies: plot_sensitivity(rmg.outputDirectory, index, reactionSystem.sensitiveSpecies) -def run_simulation(inputFile, chemkinFile, dictFile, diffusionLimited=True): +def run_simulation(inputFile, chemkinFile, dictFile, diffusionLimited=True, checkDuplicates=True): """ Runs a standalone simulation of RMG. Runs sensitivity analysis if sensitive species are given. diffusionLimited=True implies that if it is a liquid reactor diffusion limitations will be enforced otherwise they will not be in a liquid reactor """ - rmg = loadRMGJob(inputFile, chemkinFile, dictFile, generateImages=False) + rmg = loadRMGJob(inputFile, chemkinFile, dictFile, generateImages=False, checkDuplicates=checkDuplicates) start_time = time() # conduct simulation diff --git a/scripts/generateChemkinHTML.py b/scripts/generateChemkinHTML.py index 21dcc6b5b0..8b6dfc033f 100644 --- a/scripts/generateChemkinHTML.py +++ b/scripts/generateChemkinHTML.py @@ -52,7 +52,8 @@ def main(chemkin, dictionary, output, foreign): model = CoreEdgeReactionModel() - model.core.species, model.core.reactions = loadChemkinFile(chemkin, dictionary, readComments=not foreign) + model.core.species, model.core.reactions = loadChemkinFile(chemkin, dictionary, readComments=not foreign, + checkDuplicates=foreign) outputPath = os.path.join(output, 'output.html') speciesPath = os.path.join(output, 'species') if not os.path.isdir(speciesPath): diff --git a/scripts/generateFluxDiagram.py b/scripts/generateFluxDiagram.py index 4ff457128b..2d9f9f2e1a 100644 --- a/scripts/generateFluxDiagram.py +++ b/scripts/generateFluxDiagram.py @@ -55,6 +55,8 @@ def parse_arguments(): help='Chemkin output file') parser.add_argument('--java', action='store_true', help='process RMG-Java model') parser.add_argument('--no-dlim', dest='dlim', action='store_false', help='Turn off diffusion-limited rates') + parser.add_argument('-f', '--foreign', dest='checkDuplicates', action='store_true', + help='Not an RMG generated Chemkin file (will be checked for duplicates)') parser.add_argument('-n', '--maxnode', metavar='N', type=int, help='Maximum number of nodes to show in diagram') parser.add_argument('-e', '--maxedge', metavar='N', type=int, help='Maximum number of edges to show in diagram') parser.add_argument('-c', '--conctol', metavar='TOL', type=float, help='Lowest fractional concentration to show') @@ -71,18 +73,19 @@ def parse_arguments(): chemkinOutput = os.path.abspath(args.chemkinOutput) if args.chemkinOutput is not None else '' useJava = args.java dflag = args.dlim + checkDuplicates = args.checkDuplicates keys = ('maximumNodeCount', 'maximumEdgeCount', 'concentrationTolerance', 'speciesRateTolerance', 'timeStep') vals = (args.maxnode, args.maxedge, args.conctol, args.ratetol, args.tstep) settings = {k: v for k, v in zip(keys, vals) if v is not None} - return inputFile, chemkinFile, dictFile, speciesPath, chemkinOutput, useJava, dflag, settings + return inputFile, chemkinFile, dictFile, speciesPath, chemkinOutput, useJava, dflag, checkDuplicates, settings def main(): - inputFile, chemkinFile, dictFile, speciesPath, chemkinOutput, useJava, dflag, settings = parse_arguments() + inputFile, chemkinFile, dictFile, speciesPath, chemkinOutput, useJava, dflag, checkDuplicates, settings = parse_arguments() createFluxDiagram(inputFile, chemkinFile, dictFile, speciesPath=speciesPath, java=useJava, settings=settings, - chemkinOutput=chemkinOutput, diffusionLimited=dflag) + chemkinOutput=chemkinOutput, diffusionLimited=dflag, checkDuplicates=checkDuplicates) if __name__ == '__main__': main() \ No newline at end of file diff --git a/scripts/simulate.py b/scripts/simulate.py index 64fc0a0402..f497e82a5b 100644 --- a/scripts/simulate.py +++ b/scripts/simulate.py @@ -51,19 +51,22 @@ def parse_arguments(): help='RMG dictionary file') parser.add_argument('--no-dlim', dest='dlim', action='store_false', help='Turn off diffusion-limited rates for LiquidReactor') + parser.add_argument('-f', '--foreign', dest='checkDuplicates', action='store_true', + help='Not an RMG generated Chemkin file (will be checked for duplicates)') args = parser.parse_args() inputFile = os.path.abspath(args.input[0]) chemkinFile = os.path.abspath(args.chemkin[0]) dictFile = os.path.abspath(args.dictionary[0]) dflag = args.dlim + checkDuplicates = args.checkDuplicates - return inputFile, chemkinFile, dictFile, dflag + return inputFile, chemkinFile, dictFile, dflag, checkDuplicates def main(): - inputFile, chemkinFile, dictFile, dflag = parse_arguments() + inputFile, chemkinFile, dictFile, dflag, checkDuplicates = parse_arguments() - run_simulation(inputFile, chemkinFile, dictFile, dflag) + run_simulation(inputFile, chemkinFile, dictFile, diffusionLimited=dflag, checkDuplicates=checkDuplicates) ################################################################################ From 2d83f97a94bf9e399e3de105d173379fb614af5c Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Fri, 16 Feb 2018 11:50:42 -0500 Subject: [PATCH 078/111] Fix invalid argument in loader.py --- rmgpy/tools/loader.py | 22 ++++++++++++---------- 1 file changed, 12 insertions(+), 10 deletions(-) diff --git a/rmgpy/tools/loader.py b/rmgpy/tools/loader.py index da27c3b0cd..b72cc90b74 100644 --- a/rmgpy/tools/loader.py +++ b/rmgpy/tools/loader.py @@ -126,7 +126,8 @@ def loadRMGPyJob(inputFile, chemkinFile=None, speciesDict=None, generateImages=T return rmg -def loadRMGJavaJob(inputFile, chemkinFile=None, speciesDict=None, + +def loadRMGJavaJob(inputFile, chemkinFile=None, speciesDict=None, generateImages=True, useChemkinNames=False, checkDuplicates=True): """ Load the results of an RMG-Java job generated from the given `inputFile`. @@ -185,15 +186,16 @@ def loadRMGJavaJob(inputFile, chemkinFile=None, speciesDict=None, rmg.reactionModel.core.reactions = reactionList # RMG-Java doesn't generate species images, so draw them ourselves now - speciesPath = os.path.join(os.path.dirname(inputFile), 'species') - try: - os.mkdir(speciesPath) - except OSError: - pass - for species in speciesList: - - path = os.path.join(speciesPath + '/{0!s}.png'.format(species)) - species.molecule[0].draw(str(path)) + if generateImages: + speciesPath = os.path.join(os.path.dirname(inputFile), 'species') + try: + os.mkdir(speciesPath) + except OSError: + pass + for species in speciesList: + path = os.path.join(speciesPath + '/{0!s}.png'.format(species)) + if not os.path.exists(path): + species.molecule[0].draw(str(path)) return rmg From d804bc39c7d68ebeb55eccecf11dd524dca2dda8 Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Wed, 14 Mar 2018 23:01:01 -0400 Subject: [PATCH 079/111] Change species to optional argument --- .../source/users/rmg/modules/{sensitivity.rst => simulate.rst} | 0 scripts/generateFluxDiagram.py | 2 +- 2 files changed, 1 insertion(+), 1 deletion(-) rename documentation/source/users/rmg/modules/{sensitivity.rst => simulate.rst} (100%) diff --git a/documentation/source/users/rmg/modules/sensitivity.rst b/documentation/source/users/rmg/modules/simulate.rst similarity index 100% rename from documentation/source/users/rmg/modules/sensitivity.rst rename to documentation/source/users/rmg/modules/simulate.rst diff --git a/scripts/generateFluxDiagram.py b/scripts/generateFluxDiagram.py index 2d9f9f2e1a..719e8d5eb2 100644 --- a/scripts/generateFluxDiagram.py +++ b/scripts/generateFluxDiagram.py @@ -50,11 +50,11 @@ def parse_arguments(): parser.add_argument('input', metavar='INPUT', type=str, help='RMG input file') parser.add_argument('chemkin', metavar='CHEMKIN', type=str, help='Chemkin file') parser.add_argument('dictionary', metavar='DICTIONARY', type=str, help='RMG dictionary file') - parser.add_argument('species', metavar='SPECIES', type=str, nargs='?', default=None, help='Path to species images') parser.add_argument('chemkinOutput', metavar='CHEMKIN_OUTPUT', type=str, nargs='?', default=None, help='Chemkin output file') parser.add_argument('--java', action='store_true', help='process RMG-Java model') parser.add_argument('--no-dlim', dest='dlim', action='store_false', help='Turn off diffusion-limited rates') + parser.add_argument('-s', '--species', metavar='DIR', type=str, help='Path to folder containing species images') parser.add_argument('-f', '--foreign', dest='checkDuplicates', action='store_true', help='Not an RMG generated Chemkin file (will be checked for duplicates)') parser.add_argument('-n', '--maxnode', metavar='N', type=int, help='Maximum number of nodes to show in diagram') From 9680c55f29a4f174cde6c0beea03bc7a0214c0d4 Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Wed, 14 Mar 2018 23:11:48 -0400 Subject: [PATCH 080/111] Update documentation for simulate and generateFluxDiagram --- .../users/rmg/modules/generateFluxDiagram.rst | 30 +++++++++++++++---- .../source/users/rmg/modules/index.rst | 2 +- .../source/users/rmg/modules/simulate.rst | 25 +++++++++------- 3 files changed, 41 insertions(+), 16 deletions(-) diff --git a/documentation/source/users/rmg/modules/generateFluxDiagram.rst b/documentation/source/users/rmg/modules/generateFluxDiagram.rst index 389dab03a5..ed800302d6 100644 --- a/documentation/source/users/rmg/modules/generateFluxDiagram.rst +++ b/documentation/source/users/rmg/modules/generateFluxDiagram.rst @@ -7,12 +7,32 @@ Generating Flux Diagrams The script, ``generateFluxDiagrams.py``, will create a movie out of a completed RMG model that shows interconnected arrows between species that represent fluxes. -To use this method, you just need a completed RMG run. THe syntax is as follows:: +To use this method, you just need a Chemkin input file and an RMG species dictionary. +The syntax is as follows:: - python generateFluxDiagram.py input.py - -where ``input.py`` is the input file for the completed RMG run. The program will use the automatically -generated file structure to find the other necessary files to create the movie. + python generateFluxDiagram.py [-h] [--java] [--no-dlim] [-s SPECIES] [-f] + [-n N] [-e N] [-c TOL] [-r TOL] [-t S] + INPUT CHEMKIN DICTIONARY [CHEMKIN_OUTPUT] + +Positional arguments:: + + INPUT RMG input file + CHEMKIN Chemkin file + DICTIONARY RMG dictionary file + CHEMKIN_OUTPUT Chemkin output file + +Optional arguments:: + + -h, --help show this help message and exit + --java process RMG-Java model + --no-dlim Turn off diffusion-limited rates + -s DIR, --species DIR Path to folder containing species images + -f, --foreign Not an RMG generated Chemkin file (will be checked for duplicates) + -n N, --maxnode N Maximum number of nodes to show in diagram + -e N, --maxedge N Maximum number of edges to show in diagram + -c TOL, --conctol TOL Lowest fractional concentration to show + -r TOL, --ratetol TOL Lowest fractional species rate to show + -t S, --tstep S Multiplicative factor to use between consecutive time points This method is also available to use with a web browser from the RMG website: `Generate Flux Diagram `_. diff --git a/documentation/source/users/rmg/modules/index.rst b/documentation/source/users/rmg/modules/index.rst index 2655bfd817..e2daabd86a 100644 --- a/documentation/source/users/rmg/modules/index.rst +++ b/documentation/source/users/rmg/modules/index.rst @@ -15,7 +15,7 @@ otherwise. diffModels mergeModels generateReactions - sensitivity + simulate generateFluxDiagram thermoEstimation convertFAME diff --git a/documentation/source/users/rmg/modules/simulate.rst b/documentation/source/users/rmg/modules/simulate.rst index 591175b291..ffbeab5397 100644 --- a/documentation/source/users/rmg/modules/simulate.rst +++ b/documentation/source/users/rmg/modules/simulate.rst @@ -1,15 +1,15 @@ -.. _sensitivity: +.. _simulate: -******************** -Sensitivity Analysis -******************** +*********************************** +Simulation and Sensitivity Analysis +*********************************** - -For sensitivity analysis, RMG-Py must be compiled with the DASPK solver, which is done by default but has +For sensitivity analysis, RMG-Py must be compiled with the DASPK solver, which is done by default but has some dependency restrictions. (See :ref:`License Restrictions on Dependencies ` for more details.) -Sensitivity analysis can be conducted in a standalone system for an existing kinetics model in Chemkin format. +Sensitivity analysis or a simulation (without sensitivity) can be conducted in a standalone system for an existing +kinetics model in Chemkin format. -To run sensitivity analysis, use the simulate module in RMG-Py/scripts:: +To run a simulation and/or sensitivity analysis, use the simulate module in RMG-Py/scripts:: python simulate.py input.py chem.inp species_dictionary.txt @@ -22,9 +22,14 @@ does not generate a RMG job. See the following ``input.py`` example file found .. literalinclude:: ../../../../../examples/rmg/minimal_sensitivity/input.py -The names of species named in the input file must coincide with the name specified in the CHEMKIN file. +The names of species named in the input file must coincide with the names specified in the CHEMKIN file. + +Other options that can be specified for the ``simulate.py`` scripts are:: + + --no-dlim Turn off diffusion-limited rates for LiquidReactor + -f, --foreign Not an RMG generated Chemkin file (will be checked for duplicates) -Sensitivity analysis is conducted for the list of species given for ``sensitivity`` argument in the input file. +Sensitivity analysis is conducted for the list of species given for the ``sensitivity`` argument in the input file. The normalized concentration sensitivities with respect to the reaction rate coefficients dln(C_i)/dln(k_j) are saved to a csv file with the file name ``sensitivity_1_SPC_1.csv`` with the first index value indicating the reactor system and the second naming the index of the species the sensitivity analysis is conducted for. Sensitivities to thermo of individual species is also saved as semi normalized sensitivities From 8c4e2b97d248150a48a4ddd5785ef359ce3c67f8 Mon Sep 17 00:00:00 2001 From: Colin Grambow Date: Thu, 15 Mar 2018 16:45:49 -0400 Subject: [PATCH 081/111] Add unit test for _process_duplicate_reactions --- rmgpy/chemkin.pxd | 2 +- rmgpy/chemkin.pyx | 2 +- rmgpy/chemkinTest.py | 73 ++++++++++++++++++++++++++++++++++++++++++-- 3 files changed, 73 insertions(+), 4 deletions(-) diff --git a/rmgpy/chemkin.pxd b/rmgpy/chemkin.pxd index 71662d4ea0..f23407f709 100644 --- a/rmgpy/chemkin.pxd +++ b/rmgpy/chemkin.pxd @@ -31,4 +31,4 @@ from rmgpy.reaction cimport Reaction from rmgpy.kinetics.model cimport KineticsModel -cdef _process_duplicate_reactions(list reactionList) +cpdef _process_duplicate_reactions(list reactionList) diff --git a/rmgpy/chemkin.pyx b/rmgpy/chemkin.pyx index 24d48a708d..6bfdcc03d3 100644 --- a/rmgpy/chemkin.pyx +++ b/rmgpy/chemkin.pyx @@ -931,7 +931,7 @@ def loadChemkinFile(path, dictionaryPath=None, transportPath=None, readComments= return speciesList, reactionList -cdef _process_duplicate_reactions(list reactionList): +cpdef _process_duplicate_reactions(list reactionList): """ Check for marked (and unmarked!) duplicate reactions Combine marked duplicate reactions into a single reaction using MultiKinetics diff --git a/rmgpy/chemkinTest.py b/rmgpy/chemkinTest.py index fbf26b3380..f74b607e8b 100644 --- a/rmgpy/chemkinTest.py +++ b/rmgpy/chemkinTest.py @@ -32,11 +32,13 @@ import mock import os from chemkin import * -from chemkin import _removeLineBreaks +from chemkin import _removeLineBreaks, _process_duplicate_reactions import rmgpy from rmgpy.species import Species from rmgpy.reaction import Reaction -from rmgpy.kinetics.arrhenius import Arrhenius +from rmgpy.data.kinetics import LibraryReaction +from rmgpy.kinetics.arrhenius import Arrhenius, MultiArrhenius +from rmgpy.kinetics.chebyshev import Chebyshev ################################################### @@ -310,6 +312,73 @@ def testReadSpecificCollider(self): self.assertEqual(reaction.specificCollider.label, 'N2(5)') + def test_process_duplicate_reactions(self): + """ + Test that duplicate reactions are handled correctly when + loading a Chemkin file. + """ + s1 = Species().fromSMILES('CC') + s2 = Species().fromSMILES('[CH3]') + s3 = Species().fromSMILES('[OH]') + s4 = Species().fromSMILES('C[CH2]') + s5 = Species().fromSMILES('O') + r1 = Reaction(reactants=[s1], products=[s2, s2], duplicate=False, kinetics=Arrhenius()) + r2 = Reaction(reactants=[s1, s3], products=[s4, s5], duplicate=True, kinetics=Arrhenius()) + r3 = Reaction(reactants=[s1, s3], products=[s4, s5], duplicate=True, kinetics=Arrhenius()) + r4 = Reaction(reactants=[s1, s3], products=[s4, s5], duplicate=False, kinetics=Arrhenius()) + r5 = LibraryReaction(reactants=[s1, s3], products=[s4, s5], duplicate=True, + kinetics=Arrhenius(), library='lib1') + r6 = LibraryReaction(reactants=[s1, s3], products=[s4, s5], duplicate=True, + kinetics=Arrhenius(), library='lib2') + r7 = LibraryReaction(reactants=[s1, s3], products=[s4, s5], duplicate=True, + kinetics=Chebyshev(), library='lib1') + r8 = LibraryReaction(reactants=[s1, s3], products=[s4, s5], duplicate=True, + kinetics=Arrhenius(), library='lib1') + r9 = LibraryReaction(reactants=[s1, s3], products=[s4, s5], duplicate=False, + kinetics=MultiArrhenius(arrhenius=[Arrhenius(), Arrhenius()]), library='lib1') + reaction_list_with_duplicate = [r1, r2, r3] + reaction_list_with_duplicate2 = [r1, r2, r3] + reaction_list_unmarked_duplicate = [r1, r2, r4] + reaction_list_unequal_libraries = [r1, r5, r6] + reaction_list_mixed_kinetics = [r1, r5, r7] + reaction_list_mergeable = [r1, r5, r8] + reaction_list_merged = [r1, r9] + + # Test that duplicates are not removed for non-library reactions + _process_duplicate_reactions(reaction_list_with_duplicate) + self.assertEqual(reaction_list_with_duplicate, reaction_list_with_duplicate2) + + # Test that unmarked duplicate reactions are detected if both + # reactions are p-dep or p-indep + self.assertRaisesRegexp(ChemkinError, + 'Encountered unmarked duplicate reaction', + _process_duplicate_reactions, + reaction_list_unmarked_duplicate) + + # Test that unequal libraries are recognized + self.assertRaises(AssertionError, _process_duplicate_reactions, reaction_list_unequal_libraries) + + # Test that an error is raised for reactions with kinetics + # that cannot be merged + self.assertRaisesRegexp(ChemkinError, + 'Mixed kinetics for duplicate reaction', + _process_duplicate_reactions, + reaction_list_mixed_kinetics) + + # Test that duplicate library reactions are merged successfully + _process_duplicate_reactions(reaction_list_mergeable) + self.assertEqual(len(reaction_list_mergeable), len(reaction_list_merged)) + self.assertEqual(reaction_list_mergeable[0], reaction_list_merged[0]) + rtest = reaction_list_mergeable[1] + rtrue = reaction_list_merged[1] + self.assertEqual(rtest.reactants, rtrue.reactants) + self.assertEqual(rtest.products, rtrue.products) + self.assertEqual(rtest.duplicate, rtrue.duplicate) + self.assertEqual(rtest.library, rtrue.library) + self.assertTrue(isinstance(rtest.kinetics, MultiArrhenius)) + self.assertTrue(all(isinstance(k, Arrhenius) for k in rtest.kinetics.arrhenius)) + + class TestReadReactionComments(unittest.TestCase): @classmethod def setUpClass(self): From 94760de9ec4063b801a5f82035d9c83bc5c94a68 Mon Sep 17 00:00:00 2001 From: sarahkha Date: Thu, 15 Mar 2018 15:06:49 -0400 Subject: [PATCH 082/111] Added Iodine atomType to documentation --- documentation/source/reference/molecule/atomtype.rst | 4 ++++ documentation/source/users/rmg/database/introduction.rst | 4 ++++ 2 files changed, 8 insertions(+) diff --git a/documentation/source/reference/molecule/atomtype.rst b/documentation/source/reference/molecule/atomtype.rst index cdc1c5223c..765419ad36 100644 --- a/documentation/source/reference/molecule/atomtype.rst +++ b/documentation/source/reference/molecule/atomtype.rst @@ -119,4 +119,8 @@ Atom type Description ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ ``Cl`` chlorine atom with any local bond structure ``Cl1s`` chlorine atom with three lone pairs and zero to one single bonds +*Iodine atom types* +------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ +``I`` iodine atom with any local bond structure +``I1s`` iodine atom with three lone pairs and zero to one single bonds =============== ============================================================================================================================================================== diff --git a/documentation/source/users/rmg/database/introduction.rst b/documentation/source/users/rmg/database/introduction.rst index 81033965c6..43b1add114 100644 --- a/documentation/source/users/rmg/database/introduction.rst +++ b/documentation/source/users/rmg/database/introduction.rst @@ -193,6 +193,10 @@ table below shows all atoms types in RMG. +----------+-------------------+------------------------------------------------------------------------------------------------------------------+ |Cl1s |Chlorine |Three lone pairs, zero to one single bonds | +----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|I |Iodine |No requirements | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ +|I1s |Iodine |Three lone pairs, zero to one single bonds | ++----------+-------------------+------------------------------------------------------------------------------------------------------------------+ |He |Helium |No requirements, nonreactive | +----------+-------------------+------------------------------------------------------------------------------------------------------------------+ |Ne |Neon |No requirements, nonreactive | From 7e9cb09bb1a9d72fce14715baaa847082ea30b75 Mon Sep 17 00:00:00 2001 From: sarahkha Date: Thu, 15 Mar 2018 15:19:53 -0400 Subject: [PATCH 083/111] Added 'I1s' iodine atomType --- rmgpy/molecule/atomtype.py | 16 ++++++++++++---- 1 file changed, 12 insertions(+), 4 deletions(-) diff --git a/rmgpy/molecule/atomtype.py b/rmgpy/molecule/atomtype.py index c31815bac0..02e5323ae2 100644 --- a/rmgpy/molecule/atomtype.py +++ b/rmgpy/molecule/atomtype.py @@ -239,10 +239,10 @@ def getFeatures(self): 'C','Ca','Cs','Csc','Cd','CO','CS','Cdd','Cdc','Ct','Cb','Cbf','C2s','C2sc','C2d','C2dc','C2tc', 'N','N0sc','N1s','N1sc','N1dc','N3s','N3sc','N3d','N3t','N3b','N5sc','N5dc','N5ddc','N5dddc','N5t','N5tc','N5b','N5bd', 'O','Oa','O0sc','O2s','O2sc','O2d','O4sc','O4dc','O4tc','O4b', - 'Si','Sis','Sid','Sidd','Sit','SiO','Sib','Sibf', 'S','Sa','S0sc','S2s','S2sc','S2d','S2dc','S2tc','S4s','S4sc','S4d','S4dd','S4dc','S4b','S4t','S4tdc','S6s','S6sc','S6d','S6dd','S6ddd','S6dc','S6t','S6td','S6tt','S6tdc', - 'Cl','Cl1s']) + 'Cl','Cl1s', + 'I','I1s']) atomTypes['R!H'] = AtomType(label='R!H', generic=['R'], specific=[ 'Val4','Val5','Val6','Val7', @@ -252,7 +252,8 @@ def getFeatures(self): 'O','Oa','O0sc','O2s','O2sc','O2d','O4sc','O4dc','O4tc','O4b', 'Si','Sis','Sid','Sidd','Sit','SiO','Sib','Sibf', 'S','Sa','S0sc','S2s','S2sc','S2d','S2dc','S2tc','S4s','S4sc','S4d','S4dd','S4dc','S4b','S4t','S4tdc','S6s','S6sc','S6d','S6dd','S6ddd','S6dc','S6t','S6td','S6tt','S6tdc', - 'Cl','Cl1s']) + 'Cl','Cl1s', + 'I','I1s']) atomTypes['Val4'] = AtomType(label='Val4', generic=['R','R!H'], specific=[ 'C','Ca','Cs','Csc','Cd','CO','CS','Cdd','Cdc','Ct','Cb','Cbf','C2s','C2sc','C2d','C2dc','C2tc', @@ -266,7 +267,8 @@ def getFeatures(self): 'S','Sa','S0sc','S2s','S2sc','S2d','S2dc','S2tc','S4s','S4sc','S4d','S4dd','S4dc','S4b','S4t','S4tdc','S6s','S6sc','S6d','S6dd','S6ddd','S6dc','S6t','S6td','S6tt','S6tdc']) atomTypes['Val7'] = AtomType(label='Val7', generic=['R','R!H'], specific=[ - 'Cl','Cl1s']) + 'Cl','Cl1s', + 'I','I1s']) atomTypes['H' ] = AtomType('H', generic=['R'], specific=[]) @@ -509,6 +511,10 @@ def getFeatures(self): single=[0,1], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[3], charge=[0]) # examples for Cl1s: HCl, [Cl] +atomTypes['I' ] = AtomType('I', generic=['R','R!H','Val7'], specific=['I1s']) +atomTypes['I1s'] = AtomType('I1s', generic=['R','R!H','I','Val7'], specific=[], + single=[0,1], allDouble=[0], rDouble=[], oDouble=[], sDouble=[], triple=[0], benzene=[0], lonePairs=[3], charge=[0]) +# examples for I1s: HI, [I], IO, CH3I, I2 atomTypes['R' ].setActions(incrementBond=['R'], decrementBond=['R'], formBond=['R'], breakBond=['R'], incrementRadical=['R'], decrementRadical=['R'], incrementLonePair=['R'], decrementLonePair=['R']) atomTypes['R!H' ].setActions(incrementBond=['R!H'], decrementBond=['R!H'], formBond=['R!H'], breakBond=['R!H'], incrementRadical=['R!H'], decrementRadical=['R!H'], incrementLonePair=['R!H'], decrementLonePair=['R!H']) @@ -610,6 +616,8 @@ def getFeatures(self): atomTypes['Cl' ].setActions(incrementBond=[], decrementBond=[], formBond=['Cl'], breakBond=['Cl'], incrementRadical=['Cl'], decrementRadical=['Cl'], incrementLonePair=[], decrementLonePair=[]) atomTypes['Cl1s'].setActions(incrementBond=[], decrementBond=[], formBond=['Cl1s'], breakBond=['Cl1s'], incrementRadical=['Cl1s'], decrementRadical=['Cl1s'], incrementLonePair=[], decrementLonePair=[]) +atomTypes['I' ].setActions(incrementBond=[], decrementBond=[], formBond=['I'], breakBond=['I'], incrementRadical=['I'], decrementRadical=['I'], incrementLonePair=[], decrementLonePair=[]) +atomTypes['I1s'].setActions(incrementBond=[], decrementBond=[], formBond=['I1s'], breakBond=['I1s'], incrementRadical=['I1s'], decrementRadical=['I1s'], incrementLonePair=[], decrementLonePair=[]) #list of elements that do not have more specific atomTypes #these are ordered on priority of picking if we encounter a more general atomType for make From 5b90cd4314b44b7775d1bb419b18f020ef2bbcc1 Mon Sep 17 00:00:00 2001 From: sarahkha Date: Thu, 15 Mar 2018 15:45:26 -0400 Subject: [PATCH 084/111] Added a iodine atomType Test --- rmgpy/molecule/atomtypeTest.py | 9 +++++++++ 1 file changed, 9 insertions(+) diff --git a/rmgpy/molecule/atomtypeTest.py b/rmgpy/molecule/atomtypeTest.py index 44e2aa6344..b0c05fcfc6 100644 --- a/rmgpy/molecule/atomtypeTest.py +++ b/rmgpy/molecule/atomtypeTest.py @@ -489,6 +489,9 @@ def setUp(self): self.mol73 = Molecule().fromAdjacencyList('''1 H u0 p0 c0 {2,S} 2 Cl u0 p3 c0 {1,S}''') + self.mol74 = Molecule().fromAdjacencyList('''1 H u0 p0 c0 {2,S} + 2 I u0 p3 c0 {1,S}''') + def atomType(self, mol, atomID): atom = mol.atoms[atomID] type = getAtomType(atom, mol.getBonds(atom)) @@ -614,6 +617,12 @@ def testChlorineTypes(self): """ self.assertEqual(self.atomType(self.mol73, 1), 'Cl1s') + def testIodineTypes(self): + """ + Test that getAtomType() returns appropriate iodine atom types. + """ + self.assertEqual(self.atomType(self.mol74, 1), 'I1s') + def testOtherTypes(self): """ Test that getAtomType() returns appropriate types for other misc inerts. From 5f7e063bcb515dcc346f481a8a974bb3580a669a Mon Sep 17 00:00:00 2001 From: sarahkha Date: Thu, 15 Mar 2018 16:39:22 -0400 Subject: [PATCH 085/111] Added I to group updateFingerprint() --- rmgpy/molecule/group.pxd | 1 + rmgpy/molecule/group.py | 14 ++++++++++---- 2 files changed, 11 insertions(+), 4 deletions(-) diff --git a/rmgpy/molecule/group.pxd b/rmgpy/molecule/group.pxd index 15112b1047..88567ee57c 100644 --- a/rmgpy/molecule/group.pxd +++ b/rmgpy/molecule/group.pxd @@ -119,6 +119,7 @@ cdef class Group(Graph): cdef public short oxygenCount cdef public short sulfurCount cdef public short chlorineCount + cdef public short iodineCount cdef public short siliconCount cdef public short radicalCount diff --git a/rmgpy/molecule/group.py b/rmgpy/molecule/group.py index 8ecc65e6ba..107765aa5d 100644 --- a/rmgpy/molecule/group.py +++ b/rmgpy/molecule/group.py @@ -1117,15 +1117,17 @@ def updateFingerprint(self): isomorphism checks. """ cython.declare(atom=GroupAtom, atomType=AtomType) - cython.declare(carbon=AtomType, nitrogen=AtomType, oxygen=AtomType, sulfur=AtomType, chlorine=AtomType, silicon=AtomType) + cython.declare(carbon=AtomType, nitrogen=AtomType, oxygen=AtomType, sulfur=AtomType, chlorine=AtomType, + iodine=AtomType, silicon=AtomType) cython.declare(isCarbon=cython.bint, isNitrogen=cython.bint, isOxygen=cython.bint, isSulfur=cython.bint, - isChlorine=cython.bint, isSilicon=cython.bint, radical=cython.int) + isChlorine=cython.bint, isIodine=cython.bint, isSilicon=cython.bint, radical=cython.int) carbon = atomTypes['C'] nitrogen = atomTypes['N'] oxygen = atomTypes['O'] sulfur = atomTypes['S'] chlorine = atomTypes['Cl'] + iodine = atomTypes['I'] silicon = atomTypes['Si'] self.carbonCount = 0 @@ -1133,7 +1135,8 @@ def updateFingerprint(self): self.oxygenCount = 0 self.sulfurCount = 0 self.chlorineCount = 0 - self.siliconCount = 0 + self.iodineCount = 0 + self.siliconCount = 0 self.radicalCount = 0 for atom in self.vertices: if len(atom.atomType) == 1: @@ -1143,8 +1146,9 @@ def updateFingerprint(self): isOxygen = atomType.equivalent(oxygen) isSulfur = atomType.equivalent(sulfur) isChlorine = atomType.equivalent(chlorine) + isIodine = atomType.equivalent(iodine) isSilicon = atomType.equivalent(silicon) - sum_is_atom = isCarbon + isNitrogen + isOxygen + isSulfur + isChlorine + isSilicon + sum_is_atom = isCarbon + isNitrogen + isOxygen + isSulfur + isChlorine + isIodine + isSilicon if sum_is_atom == 1: if isCarbon: self.carbonCount += 1 @@ -1156,6 +1160,8 @@ def updateFingerprint(self): self.sulfurCount += 1 elif isChlorine: self.chlorineCount += 1 + elif isIodine: + self.iodineCount += 1 elif isSilicon: self.siliconCount += 1 if len(atom.radicalElectrons) >= 1: From 3465eb9c35d7cd90dc81302c66558c4649f7ec72 Mon Sep 17 00:00:00 2001 From: sarahkha Date: Thu, 15 Mar 2018 17:21:02 -0400 Subject: [PATCH 086/111] Added I to generatePairs() in reaction.py --- rmgpy/reaction.py | 14 ++++++++------ 1 file changed, 8 insertions(+), 6 deletions(-) diff --git a/rmgpy/reaction.py b/rmgpy/reaction.py index 0667f4a0ec..4797b9fbe0 100644 --- a/rmgpy/reaction.py +++ b/rmgpy/reaction.py @@ -922,22 +922,24 @@ def generatePairs(self): productSulfurs = [sum([1 for atom in product.molecule[0].atoms if atom.isSulfur()]) for product in products ] reactantChlorines = [sum([1 for atom in reactant.molecule[0].atoms if atom.isChlorine()]) for reactant in reactants] productChlorines = [sum([1 for atom in product.molecule[0].atoms if atom.isChlorine()]) for product in products ] + reactantIodines = [sum([1 for atom in reactant.molecule[0].atoms if atom.isChlorine()]) for reactant in reactants] + productIodines = [sum([1 for atom in product.molecule[0].atoms if atom.isChlorine()]) for product in products ] # Sort the reactants and products by C/O/N/S numbers - reactants = [(carbon, oxygen, nitrogen, silicon, sulfur, chlorine, reactant) for carbon, oxygen, nitrogen, silicon, sulfur, chlorine, reactant - in zip(reactantCarbons,reactantOxygens,reactantNitrogens,reactantSilicons,reactantSulfurs,reactantChlorines,reactants)] + reactants = [(carbon, oxygen, nitrogen, silicon, sulfur, chlorine, iodine, reactant) for carbon, oxygen, nitrogen, silicon, sulfur, chlorine, iodine, reactant + in zip(reactantCarbons,reactantOxygens,reactantNitrogens,reactantSilicons,reactantSulfurs,reactantChlorines, reactantIodines, reactants)] reactants.sort() - products = [(carbon, oxygen, nitrogen, silicon, sulfur, chlorine, product) for carbon, oxygen, nitrogen, silicon, sulfur, chlorine, product - in zip(productCarbons,productOxygens,productNitrogens,productSilicons,productSulfurs,productChlorines,products)] + products = [(carbon, oxygen, nitrogen, silicon, sulfur, chlorine, iodine, product) for carbon, oxygen, nitrogen, silicon, sulfur, chlorine, iodine, product + in zip(productCarbons,productOxygens,productNitrogens,productSilicons,productSulfurs,productChlorines, productIodines, products)] products.sort() while len(reactants) > 1 and len(products) > 1: - self.pairs.append((reactants[-1][6], products[-1][6])) + self.pairs.append((reactants[-1][-1], products[-1][-1])) reactants.pop() products.pop() for reactant in reactants: for product in products: - self.pairs.append((reactant[6], product[6])) + self.pairs.append((reactant[-1], product[-1])) def draw(self, path): """ From 98bce3837a3155db597a4c8530875eddf83189c4 Mon Sep 17 00:00:00 2001 From: sarahkha Date: Thu, 15 Mar 2018 17:34:39 -0400 Subject: [PATCH 087/111] Avoid generating a charged iodine atomType in isomorphismTest --- rmgpy/molecule/isomorphismTest.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/rmgpy/molecule/isomorphismTest.py b/rmgpy/molecule/isomorphismTest.py index 4ba8d142d8..75dd788818 100644 --- a/rmgpy/molecule/isomorphismTest.py +++ b/rmgpy/molecule/isomorphismTest.py @@ -40,7 +40,7 @@ from rmgpy.molecule.molecule import Molecule from rmgpy.molecule.group import Group -molecule_atom_types = [ 'C', 'O', 'N', 'S', 'Si', 'Cl'] +molecule_atom_types = [ 'C', 'O', 'N', 'S', 'Si', 'Cl', 'I'] group_atomtypes = {} for item in create_atom_types() : @@ -140,7 +140,7 @@ def load_cases_molecule_atom_types(): ''' output = [] a_types = list(itertools.product(molecule_atom_types, repeat=2)) - uncharged_a_types = ['Cl'] + uncharged_a_types = ['Cl','I'] unpaired_electrons = list(itertools.product(range(3), repeat=2)) cross_element_unpaired = list(itertools.product(a_types,unpaired_electrons)) for item in cross_element_unpaired: From 6b492dd2ee1019f289b7c2969ba2dcc01e59b9ee Mon Sep 17 00:00:00 2001 From: Max Liu Date: Wed, 7 Mar 2018 16:56:46 -0500 Subject: [PATCH 088/111] Fixes and improvements to thermoEstimator.py script Uncomment thermo library generation and make it an option --- .../users/rmg/modules/thermoEstimation.rst | 4 +++ scripts/thermoEstimator.py | 28 +++++++++++-------- 2 files changed, 20 insertions(+), 12 deletions(-) diff --git a/documentation/source/users/rmg/modules/thermoEstimation.rst b/documentation/source/users/rmg/modules/thermoEstimation.rst index 3a02a43095..c536c4dd99 100644 --- a/documentation/source/users/rmg/modules/thermoEstimation.rst +++ b/documentation/source/users/rmg/modules/thermoEstimation.rst @@ -68,4 +68,8 @@ Submitting a job is easy:: We recommend you make a job-specific directory for each thermoEstimator simulation. +You can also specify that an RMG-style thermo library be saved upon completion:: + + python thermoEstimator.py -l input.py + Note that the RMG website also provides thermo estimation through the `Molecule Search `_. diff --git a/scripts/thermoEstimator.py b/scripts/thermoEstimator.py index 2cef325a12..19e3ffabc9 100644 --- a/scripts/thermoEstimator.py +++ b/scripts/thermoEstimator.py @@ -42,10 +42,11 @@ from rmgpy.chemkin import saveChemkinFile, saveSpeciesDictionary from rmgpy.rmg.model import Species from rmgpy.thermo.thermoengine import submit +from rmgpy.data.thermo import ThermoLibrary ################################################################################ -def runThermoEstimator(inputFile): +def runThermoEstimator(inputFile, library_flag): """ Estimate thermo for a list of species using RMG and the settings chosen inside a thermo input file. """ @@ -67,16 +68,17 @@ def runThermoEstimator(inputFile): for species in rmg.initialSpecies: submit(species) - # library = ThermoLibrary(name='Thermo Estimation Library') - # for spc in rmg.initialSpecies: - # library.loadEntry( - # index = len(library.entries) + 1, - # label = species.label, - # molecule = species.molecule[0].toAdjacencyList(), - # thermo = species.getThermoData().toThermoData(), - # shortDesc = species.getThermoData().comment, - # ) - # library.save(os.path.join(rmg.outputDirectory,'ThermoLibrary.py')) + if library_flag: + library = ThermoLibrary(name='Thermo Estimation Library') + for species in rmg.initialSpecies: + library.loadEntry( + index = len(library.entries) + 1, + label = species.label, + molecule = species.molecule[0].toAdjacencyList(), + thermo = species.getThermoData().toThermoData(), + shortDesc = species.getThermoData().comment, + ) + library.save(os.path.join(rmg.outputDirectory,'ThermoLibrary.py')) # Save the thermo data to chemkin format output files and dictionary, with no reactions @@ -92,8 +94,10 @@ def runThermoEstimator(inputFile): parser = argparse.ArgumentParser() parser.add_argument('input', metavar='INPUT', type=str, nargs=1, help='Thermo input file') + parser.add_argument('-l', '--library', action='store_true', help='generate RMG thermo library') + args = parser.parse_args() inputFile = os.path.abspath(args.input[0]) - runThermoEstimator(inputFile) \ No newline at end of file + runThermoEstimator(inputFile, args.library) From d586797c3fb6594bf01de9b1663798e0bb2ee514 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Wed, 7 Mar 2018 17:12:20 -0500 Subject: [PATCH 089/111] Add error handling to getAllThermoData Catch errors when group additivity fails This will occur with any element without group values Also add a unit test --- rmgpy/data/thermo.py | 13 +++++++++---- rmgpy/data/thermoTest.py | 12 ++++++++++++ 2 files changed, 21 insertions(+), 4 deletions(-) diff --git a/rmgpy/data/thermo.py b/rmgpy/data/thermo.py index 5516c37f35..fa7b95b800 100644 --- a/rmgpy/data/thermo.py +++ b/rmgpy/data/thermo.py @@ -1292,10 +1292,15 @@ def getAllThermoData(self, species): thermoDataList.append(data) # Last entry is always the estimate from group additivity # Make it a tuple - data = (self.getThermoDataFromGroups(species), None, None) - # update group activity for symmetry - data[0].S298.value_si -= constants.R * math.log(species.getSymmetryNumber()) - thermoDataList.append(data) + try: + data = (self.getThermoDataFromGroups(species), None, None) + except DatabaseError: + # We don't have a GAV estimate, e.g. unsupported element + pass + else: + # update group activity for symmetry + data[0].S298.value_si -= constants.R * math.log(species.getSymmetryNumber()) + thermoDataList.append(data) # Return all of the resulting thermo parameters return thermoDataList diff --git a/rmgpy/data/thermoTest.py b/rmgpy/data/thermoTest.py index 2ac3802892..0f6aa4e812 100644 --- a/rmgpy/data/thermoTest.py +++ b/rmgpy/data/thermoTest.py @@ -314,6 +314,18 @@ def testThermoEstimationNotAffectDatabase(self): self.assertAlmostEqual(previous_enthalpy, latter_enthalpy, 2) + def test_getAllThermoData_fails_quietly(self): + """Test that getAllThermoData doesn't break when GAV fails.""" + spec = Species().fromSMILES('[Ne]') + + # Check that GAV fails + with self.assertRaises(DatabaseError): + self.database.getThermoDataFromGroups(spec) + + # Check that getAllThermoData doesn't break + thermo = self.database.getAllThermoData(spec) + self.assertEqual(len(thermo), 1) + class TestThermoAccuracy(unittest.TestCase): """ From d6808415072e249bfaa6c003fb09c41dc22d2f4d Mon Sep 17 00:00:00 2001 From: Max Liu Date: Wed, 7 Mar 2018 17:26:59 -0500 Subject: [PATCH 090/111] Fix formatting of two Molecule docstrings Fixes #1309 --- rmgpy/molecule/molecule.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/rmgpy/molecule/molecule.py b/rmgpy/molecule/molecule.py index e4775c9508..4c722abc20 100644 --- a/rmgpy/molecule/molecule.py +++ b/rmgpy/molecule/molecule.py @@ -1495,6 +1495,7 @@ def find_H_bonds(self): generates a list of (new-existing H bonds ignored) possible Hbond coordinates [(i1,j1),(i2,j2),...] where i and j values correspond to the indexes of the atoms involved, Hbonds are allowed if they meet the following constraints: + 1) between a H and [O,N] atoms 2) the hydrogen is covalently bonded to an O or N 3) the Hydrogen bond must complete a ring with at least 5 members @@ -1526,8 +1527,10 @@ def generate_H_bonded_structures(self): generates a list of Hbonded molecular structures in addition to the constraints on Hydrogen bonds applied in the find_H_Bonds function the generated structures are constrained to: + 1) An atom can only be hydrogen bonded to one other atom 2) Only two H-bonds can exist in a given molecule + the second is done to avoid explosive growth in the number of structures as without this constraint the number of possible structures grows 2^n where n is the number of possible H-bonds From 98d093a6de96f2252c97f2d57d76d98615cfffb3 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Wed, 7 Mar 2018 17:30:28 -0500 Subject: [PATCH 091/111] Restore Molecule import in species.py Fixes #1198 --- rmgpy/species.py | 1 + 1 file changed, 1 insertion(+) diff --git a/rmgpy/species.py b/rmgpy/species.py index 701f0fea0d..0ac9f0d9d8 100644 --- a/rmgpy/species.py +++ b/rmgpy/species.py @@ -50,6 +50,7 @@ import rmgpy.quantity as quantity +from rmgpy.molecule.molecule import Atom, Bond, Molecule from rmgpy.pdep import SingleExponentialDown from rmgpy.statmech.conformer import Conformer from rmgpy.thermo import Wilhoit, NASA, ThermoData From 3d42748b51ee2f9a0921fcfd49afc41130cf4159 Mon Sep 17 00:00:00 2001 From: alongd Date: Tue, 13 Feb 2018 10:05:49 -0500 Subject: [PATCH 092/111] Draw E units in network PDF --- rmgpy/pdep/draw.py | 1 + 1 file changed, 1 insertion(+) diff --git a/rmgpy/pdep/draw.py b/rmgpy/pdep/draw.py index 11192fc3dd..5b521045e6 100644 --- a/rmgpy/pdep/draw.py +++ b/rmgpy/pdep/draw.py @@ -372,6 +372,7 @@ def draw(self, network, format, path=None): # Fill the background with white cr.set_source_rgba(1.0, 1.0, 1.0, 1.0) cr.paint() + self.__drawText('E0 ({0})'.format(Eunits), cr, 15, 10, padding=2) # write units # # DEBUG: Draw well bounding rectangles # cr.save() From a94718a2b684c4d2a70d16468dd5f78327380de3 Mon Sep 17 00:00:00 2001 From: alongd Date: Sat, 27 Jan 2018 19:40:30 -0500 Subject: [PATCH 093/111] Modified the commented kinetics debug message in groups.py --- rmgpy/data/kinetics/groups.py | 26 +++++++++++++++++--------- 1 file changed, 17 insertions(+), 9 deletions(-) diff --git a/rmgpy/data/kinetics/groups.py b/rmgpy/data/kinetics/groups.py index 8c051e7e77..a42a3658ea 100644 --- a/rmgpy/data/kinetics/groups.py +++ b/rmgpy/data/kinetics/groups.py @@ -154,16 +154,24 @@ def getReactionTemplate(self, reaction): # template is a list of the actual matched nodes # forwardTemplate is a list of the top level nodes that should be matched if len(template) != len(forwardTemplate): -# print 'len(template):', len(template) -# print 'len(forwardTemplate):', len(forwardTemplate) - msg = 'Unable to find matching template for reaction {0} in reaction family {1}.'.format(str(reaction), str(self)) + msg = 'Unable to find matching template for reaction {0} in reaction family {1}.'.format(str(reaction), str(self)) msg += 'Trying to match {0} but matched {1}'.format(str(forwardTemplate),str(template)) -# print 'reactants' -# for reactant in reaction.reactants: -# print reactant.toAdjacencyList() + '\n' -# print 'products' -# for product in reaction.products: -# print product.toAdjacencyList() + '\n' + logging.debug('len(template): {0}'.format(len(template))) + logging.debug('len(forwardTemplate): {0}'.format(len(forwardTemplate))) + logging.debug('reactants:') + for reactant in reaction.reactants: + if isinstance(reactant,Species): + for mol in reactant.molecule: + logging.debug(mol.toAdjacencyList()) + else: + logging.debug(reactant.toAdjacencyList()) + logging.debug('products:') + for product in reaction.products: + if isinstance(product,Species): + for mol in product.molecule: + logging.debug(mol.toAdjacencyList()) + else: + logging.debug(product.toAdjacencyList()) raise UndeterminableKineticsError(reaction, message=msg) return template From 2d56e46c273a9b34575b7eb1025bda00e7454815 Mon Sep 17 00:00:00 2001 From: alongd Date: Fri, 12 Jan 2018 10:47:08 -0500 Subject: [PATCH 094/111] Fixed mixed spaces/tabs in main.py --- rmgpy/rmg/main.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/rmgpy/rmg/main.py b/rmgpy/rmg/main.py index 2252a9ba15..0366ce37a5 100644 --- a/rmgpy/rmg/main.py +++ b/rmgpy/rmg/main.py @@ -909,9 +909,9 @@ def makeSeedMech(self,firstTime=False): data = reaction.kinetics, ) try: - entry.longDesc = 'Originally from reaction library: ' + reaction.library + "\n" + reaction.kinetics.comment - except AttributeError: - entry.longDesc = reaction.kinetics.comment + entry.longDesc = 'Originally from reaction library: ' + reaction.library + "\n" + reaction.kinetics.comment + except AttributeError: + entry.longDesc = reaction.kinetics.comment edgeKineticsLibrary.entries[i+1] = entry #save in database From 1b1da7b7b69f5979d9a09470b344e95cb3ad453e Mon Sep 17 00:00:00 2001 From: alongd Date: Thu, 25 Jan 2018 10:57:26 -0500 Subject: [PATCH 095/111] Added an assertion message to to loadChemkinFile() in chemkin.py Added a helpful assertion message to the rxn1.library == rxn2.library check --- rmgpy/chemkin.pyx | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/rmgpy/chemkin.pyx b/rmgpy/chemkin.pyx index 6bfdcc03d3..6d470d0afe 100644 --- a/rmgpy/chemkin.pyx +++ b/rmgpy/chemkin.pyx @@ -956,7 +956,9 @@ cpdef _process_duplicate_reactions(list reactionList): if reaction1.duplicate and reaction2.duplicate: if isinstance(reaction1, LibraryReaction) and isinstance(reaction2, LibraryReaction): - assert reaction1.library == reaction2.library + if reaction1.library != reaction2.library: + raise ChemkinError("Identical reactions {0} and {1} taken from different libraries: {2}, " + "{3}".format(reaction1, reaction2, reaction1.library, reaction2.library)) if reaction1 not in duplicateReactionsToRemove: # already created duplicate reaction, move on to appending any additional duplicate kinetics if isinstance(reaction1.kinetics, From 2c8c400400555d62d8e3403a35cbabfd819b1689 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Thu, 8 Mar 2018 14:44:34 -0500 Subject: [PATCH 096/111] Add attributes to thermo database saveEntry method Add E0, Cp0, and Cpinf --- rmgpy/data/thermo.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/rmgpy/data/thermo.py b/rmgpy/data/thermo.py index fa7b95b800..9e718b21b8 100644 --- a/rmgpy/data/thermo.py +++ b/rmgpy/data/thermo.py @@ -108,6 +108,9 @@ def saveEntry(f, entry): f.write(' ],\n') if entry.data.Tmin is not None: f.write(' Tmin = {0!r},\n'.format(entry.data.Tmin)) if entry.data.Tmax is not None: f.write(' Tmax = {0!r},\n'.format(entry.data.Tmax)) + if entry.data.E0 is not None: f.write(' E0 = {0!r},\n'.format(entry.data.E0)) + if entry.data.Cp0 is not None: f.write(' Cp0 = {0!r},\n'.format(entry.data.Cp0)) + if entry.data.CpInf is not None: f.write(' CpInf = {0!r},\n'.format(entry.data.CpInf)) f.write(' ),\n') else: f.write(' thermo = {0!r},\n'.format(entry.data)) From e6e4b4b99a812e2fde6ac8438a45baa91bebe24b Mon Sep 17 00:00:00 2001 From: Max Liu Date: Wed, 7 Mar 2018 17:39:50 -0500 Subject: [PATCH 097/111] Combine check_dependencies.py and update_headers.py into utilities.py To reduce clutter in root RMG-Py directory Also make check_dependencies Windows friendly --- Makefile | 2 +- check_dependencies.py | 96 --------------- update_headers.py | 112 ------------------ utilities.py | 263 ++++++++++++++++++++++++++++++++++++++++++ 4 files changed, 264 insertions(+), 209 deletions(-) delete mode 100644 check_dependencies.py delete mode 100644 update_headers.py create mode 100644 utilities.py diff --git a/Makefile b/Makefile index fa06c4f944..6e4c9d8180 100644 --- a/Makefile +++ b/Makefile @@ -37,7 +37,7 @@ cantherm: python setup.py build_ext cantherm --build-lib . --build-temp build --pyrex-c-in-temp check: - @ python check_dependencies.py + @ python utilities.py check-dependencies documentation: $(MAKE) -C documentation html diff --git a/check_dependencies.py b/check_dependencies.py deleted file mode 100644 index 28941bac6c..0000000000 --- a/check_dependencies.py +++ /dev/null @@ -1,96 +0,0 @@ -#!/usr/bin/env python -# -*- coding: utf-8 -*- - -""" -This script checks for the major dependencies that RMG-Py requires. -""" - -import re -import subprocess - -missing = False - -print '\nChecking vital dependencies...\n' -print '{0:<15}{1:<15}{2}'.format('Package', 'Version', 'Location') - -# Check for symmetry -try: - result = subprocess.check_output('symmetry -h', stderr=subprocess.STDOUT, shell=True) -except subprocess.CalledProcessError: - print '{0:<30}{1}'.format('symmetry', 'Not found. Please install in order to use QM.') - missing = True -else: - match = re.search(r'\$Revision: (\S*) \$', result) - version = match.group(1) - location = subprocess.check_output('which symmetry', shell=True) - - print '{0:<15}{1:<15}{2}'.format('symmetry', version, location.strip()) - -# Check for RDKit -try: - import rdkit - from rdkit import Chem -except ImportError: - print '{0:<30}{1}'.format('RDKit', 'Not found. Please install RDKit version 2015.03.1 or later with InChI support.') - missing = True -else: - try: - version = rdkit.__version__ - except AttributeError: - version = False - location = rdkit.__file__ - inchi = Chem.inchi.INCHI_AVAILABLE - - if version: - print '{0:<15}{1:<15}{2}'.format('RDKit', version, location) - if not inchi: - print 'RDKit installed without InChI Support. Please install with InChI.' - missing = True - else: - print 'RDKit version out of date, please install RDKit version 2015.03.1 or later with InChI support.' - missing = True - -# Check for OpenBabel -try: - import openbabel -except ImportError: - print '{0:<30}{1}'.format('OpenBabel', 'Not found. Necessary for SMILES/InChI functionality for nitrogen compounds.') - missing = True -else: - location = openbabel.__file__ - print '{0:<30}{1}'.format('OpenBabel', location) - -# Check for lpsolve -try: - import lpsolve55 -except ImportError: - print '{0:<30}{1}'.format('lpsolve55', 'Not found. Necessary for generating Clar structures for aromatic species.') - missing = True -else: - location = lpsolve55.__file__ - print '{0:<30}{1}'.format('lpsolve55', location) - -# Check for pyrdl -try: - import py_rdl -except ImportError: - print '{0:<30}{1}'.format('pyrdl', 'Not found. Necessary for ring perception algorithms.') - missing = True -else: - location = py_rdl.__file__ - print '{0:<30}{1}'.format('pyrdl', location) - -if missing: - print """ -There are missing dependencies as listed above. Please install them before proceeding. - -Using Anaconda, these dependencies can be installed from the RMG channel as follows: - - conda install -c rmg - -Be sure to activate your conda environment (rmg_env by default) before installing. -""" -else: - print """ -Everything was found :) -""" diff --git a/update_headers.py b/update_headers.py deleted file mode 100644 index ad01215e15..0000000000 --- a/update_headers.py +++ /dev/null @@ -1,112 +0,0 @@ -#!/usr/bin/env python -# -*- coding: utf-8 -*- - -""" -This script automatically updates the header for *.py, *.pyx, and *.pxd -files in RMG-Py/rmgpy, RMG-Py/scripts, and the root RMG-Py directory. - -Other directories (e.g., examples, documentation, etc.) are ignored -along with directories containing test data. - -The headers are automatically generated based on the LICENSE.txt file. -Typical usage would involve running this script after updating the copyright -date in the license file. - -Because this script makes assumptions regarding the contents at the -start of each file, be sure to double-check the results to make sure -important lines aren't accidentally overwritten. -""" - -import os - -shebang = """#!/usr/bin/env python -# -*- coding: utf-8 -*- - -""" - -header = """############################################################################### -# # -# RMG - Reaction Mechanism Generator # -# # -""" - -with open('LICENSE.txt', 'r') as f: - for line in f: - line = line.strip() - newline = '# {0:<75} #\n'.format(line) - header += newline - -header += """# # -############################################################################### -""" - -print header - -def replace_header(oldfile): - newfile = os.path.join('tmp', 'tempfile') - - ext = os.path.splitext(oldfile)[1] - if ext == '.py': - py_file = True - elif ext == '.pyx' or ext == '.pxd': - py_file = False - else: - raise Exception('Unexpected file type: {0}'.format(oldfile)) - - with open(oldfile, 'r') as old, open(newfile, 'w+') as new: - - # Write shebang and encoding for python files only - if py_file: - new.write(shebang) - - # Read old file and copy over contents - found_bar = False - first_line = True - start = False - for i, line in enumerate(old): - if i == 0 and line[0] != '#': - # Assume there's no header, so start copying lines right away - new.write(header) - start = True - if start: - if first_line and line.strip() != '': - new.write('\n') - first_line = False - new.write(line) - elif line.startswith('# cython:'): - # Copy over any cython directives - new.write(line) - new.write('\n') - elif line.startswith('##########'): - if found_bar: - # We've reached the end of the license, so start copying lines starting with the next line - new.write(header) - start = True - else: - found_bar = True - - # Replace old file with new file - os.rename(newfile, oldfile) - -# Create temporary directory for writing files -if not os.path.exists('tmp'): - os.makedirs('tmp') - -# Compile list of files to modify -filelist = ['rmg.py', 'cantherm.py', 'setup.py'] - -root_dirs = ['rmgpy', 'scripts'] -for root_dir in root_dirs: - for root, dirs, files in os.walk(root_dir): - if 'test_data' in root or 'files' in root or '/tools/data' in root or '/cantherm/data' in root: - continue - print root - for f in files: - ext = os.path.splitext(f)[1] - if ext in ['.py', '.pyx', '.pxd']: - filelist.append(os.path.join(root, f)) - -for f in filelist: - print 'Updating {0} ...'.format(f) - replace_header(f) - diff --git a/utilities.py b/utilities.py new file mode 100644 index 0000000000..fc036ea255 --- /dev/null +++ b/utilities.py @@ -0,0 +1,263 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- + +############################################################################### +# # +# RMG - Reaction Mechanism Generator # +# # +# Copyright (c) 2002-2018 Prof. William H. Green (whgreen@mit.edu), # +# Prof. Richard H. West (r.west@neu.edu) and the RMG Team (rmg_dev@mit.edu) # +# # +# Permission is hereby granted, free of charge, to any person obtaining a # +# copy of this software and associated documentation files (the 'Software'), # +# to deal in the Software without restriction, including without limitation # +# the rights to use, copy, modify, merge, publish, distribute, sublicense, # +# and/or sell copies of the Software, and to permit persons to whom the # +# Software is furnished to do so, subject to the following conditions: # +# # +# The above copyright notice and this permission notice shall be included in # +# all copies or substantial portions of the Software. # +# # +# THE SOFTWARE IS PROVIDED 'AS IS', WITHOUT WARRANTY OF ANY KIND, EXPRESS OR # +# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, # +# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE # +# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER # +# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING # +# FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER # +# DEALINGS IN THE SOFTWARE. # +# # +############################################################################### + +""" +This module contains utilities related to compilation and code maintenance. +""" + +import argparse +import os +import platform +import re +import subprocess + + +def check_dependencies(): + """ + Checks for and locates major dependencies that RMG requires. + """ + missing = False + + print '\nChecking vital dependencies...\n' + print '{0:<15}{1:<15}{2}'.format('Package', 'Version', 'Location') + + # Check for symmetry + try: + result = subprocess.check_output('symmetry -h', stderr=subprocess.STDOUT, shell=True) + except subprocess.CalledProcessError: + print '{0:<30}{1}'.format('symmetry', 'Not found. Please install in order to use QM.') + missing = True + else: + match = re.search(r'\$Revision: (\S*) \$', result) + version = match.group(1) + if platform.system() == 'Windows': + location = subprocess.check_output('where symmetry', shell=True) + else: + location = subprocess.check_output('which symmetry', shell=True) + + print '{0:<15}{1:<15}{2}'.format('symmetry', version, location.strip()) + + # Check for RDKit + try: + import rdkit + from rdkit import Chem + except ImportError: + print '{0:<30}{1}'.format('RDKit', + 'Not found. Please install RDKit version 2015.03.1 or later with InChI support.') + missing = True + else: + try: + version = rdkit.__version__ + except AttributeError: + version = False + location = rdkit.__file__ + inchi = Chem.inchi.INCHI_AVAILABLE + + if version: + print '{0:<15}{1:<15}{2}'.format('RDKit', version, location) + if not inchi: + print 'RDKit installed without InChI Support. Please install with InChI.' + missing = True + else: + print 'RDKit version out of date, please install RDKit version 2015.03.1 or later with InChI support.' + missing = True + + # Check for OpenBabel + try: + import openbabel + except ImportError: + print '{0:<30}{1}'.format('OpenBabel', + 'Not found. Necessary for SMILES/InChI functionality for nitrogen compounds.') + missing = True + else: + location = openbabel.__file__ + print '{0:<30}{1}'.format('OpenBabel', location) + + # Check for lpsolve + try: + import lpsolve55 + except ImportError: + print '{0:<30}{1}'.format('lpsolve55', + 'Not found. Necessary for generating Clar structures for aromatic species.') + missing = True + else: + location = lpsolve55.__file__ + print '{0:<30}{1}'.format('lpsolve55', location) + + # Check for pyrdl + try: + import py_rdl + except ImportError: + print '{0:<30}{1}'.format('pyrdl', 'Not found. Necessary for ring perception algorithms.') + missing = True + else: + location = py_rdl.__file__ + print '{0:<30}{1}'.format('pyrdl', location) + + if missing: + print """ +There are missing dependencies as listed above. Please install them before proceeding. + +Using Anaconda, these dependencies can be installed from the RMG channel as follows: + + conda install -c rmg + +Be sure to activate your conda environment (rmg_env by default) before installing. +""" + else: + print """ +Everything was found :) +""" + + +def update_headers(): + """ + Automatically update the headers for *.py, *.pyx, and *.pxd files + in RMG-Py/rmgpy, RMG-Py/scripts, and the root RMG-Py directory. + + Other directories (e.g., examples, documentation, etc.) are ignored + along with directories containing test data. + + The headers are automatically generated based on the LICENSE.txt file. + Typical usage would involve running this script after updating the + copyright date in the license file. + + Because this script makes assumptions regarding the contents at the + start of each file, be sure to double-check the results to make sure + important lines aren't accidentally overwritten. + """ + shebang = """#!/usr/bin/env python +# -*- coding: utf-8 -*- + +""" + + header = """############################################################################### +# # +# RMG - Reaction Mechanism Generator # +# # +""" + + with open('LICENSE.txt', 'r') as f: + for line in f: + line = line.strip() + newline = '# {0:<75} #\n'.format(line) + header += newline + + header += """# # +############################################################################### +""" + + print header + + def replace_header(oldfile): + newfile = os.path.join('tmp', 'tempfile') + + ext = os.path.splitext(oldfile)[1] + if ext == '.py': + py_file = True + elif ext == '.pyx' or ext == '.pxd': + py_file = False + else: + raise Exception('Unexpected file type: {0}'.format(oldfile)) + + with open(oldfile, 'r') as old, open(newfile, 'w+') as new: + + # Write shebang and encoding for python files only + if py_file: + new.write(shebang) + + # Read old file and copy over contents + found_bar = False + first_line = True + start = False + for i, line in enumerate(old): + if i == 0 and line[0] != '#': + # Assume there's no header, so start copying lines right away + new.write(header) + start = True + if start: + if first_line and line.strip() != '': + new.write('\n') + first_line = False + new.write(line) + elif line.startswith('# cython:'): + # Copy over any cython directives + new.write(line) + new.write('\n') + elif line.startswith('##########'): + if found_bar: + # We've reached the end of the license, so start copying lines starting with the next line + new.write(header) + start = True + else: + found_bar = True + + # Replace old file with new file + os.rename(newfile, oldfile) + + # Create temporary directory for writing files + if not os.path.exists('tmp'): + os.makedirs('tmp') + + # Compile list of files to modify + filelist = ['rmg.py', 'cantherm.py', 'setup.py'] + + root_dirs = ['rmgpy', 'scripts'] + for root_dir in root_dirs: + for root, dirs, files in os.walk(root_dir): + if 'test_data' in root or 'files' in root or '/tools/data' in root or '/cantherm/data' in root: + continue + print root + for f in files: + ext = os.path.splitext(f)[1] + if ext in ['.py', '.pyx', '.pxd']: + filelist.append(os.path.join(root, f)) + + for f in filelist: + print 'Updating {0} ...'.format(f) + replace_header(f) + + # Remove temporary directory + os.rmdir('tmp') + + +if __name__ == '__main__': + parser = argparse.ArgumentParser(description='RMG Code Utilities') + + parser.add_argument('command', metavar='COMMAND', type=str, + choices=['check-dependencies', 'update-headers'], + help='command to execute') + + args = parser.parse_args() + + if args.command == 'check-dependencies': + check_dependencies() + elif args.command == 'update-headers': + update_headers() From 8d0921fb73de12577af764b1de69163423b1f589 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Wed, 7 Mar 2018 17:49:07 -0500 Subject: [PATCH 098/111] Create python utility to clean compiled files This method is safe for all platform and shell combinations --- Makefile | 26 +++++++++++++++++--------- utilities.py | 27 ++++++++++++++++++++++++++- 2 files changed, 43 insertions(+), 10 deletions(-) diff --git a/Makefile b/Makefile index 6e4c9d8180..64cbf80e9b 100644 --- a/Makefile +++ b/Makefile @@ -44,16 +44,24 @@ documentation: @ echo "Start at: documentation/build/html/index.html" clean: - python setup.py clean --build-temp build - rm -rf build/ - find . -name '*.so' -exec rm -f '{}' \; - find . -name '*.pyc' -exec rm -f '{}' \; - + @ echo "Removing build directory..." + @ python setup.py clean --build-temp build + @ echo "Removing compiled files..." + @ python utilities.py clean + @ echo "Cleanup completed." + clean-solver: - rm -r build/pyrex/rmgpy/solver/ - rm -r build/build/pyrex/rmgpy/solver/ - find rmgpy/solver/ -name '*.so' -exec rm -f '{}' \; - find rmgpy/solver/ -name '*.pyc' -exec rm -f '{}' \; + @ echo "Removing solver build directories..." +ifeq ($(OS),Windows_NT) + @ -rd /s /q build\pyrex\rmgpy\solver + @ -rd /s /q build\build\pyrex\rmgpy\solver +else + @ -rm -r build/pyrex/rmgpy/solver/ + @ -rm -r build/build/pyrex/rmgpy/solver/ +endif + @ echo "Removing compiled files..." + @ python utilities.py clean-solver + @ echo "Cleanup completed." decython: # de-cythonize all but the 'minimal'. Helpful for debugging in "pure python" mode. diff --git a/utilities.py b/utilities.py index fc036ea255..72cf99cd71 100644 --- a/utilities.py +++ b/utilities.py @@ -137,6 +137,27 @@ def check_dependencies(): """ +def clean(subdirectory=''): + """ + Removes files generated during compilation. + + For *nix systems, remove `.so` files and `.pyc` files. + For Windows, remove `.pyd` files and `.pyc` files. + """ + if platform.system() == 'Windows': + extensions = ['.pyd', '.pyc'] + else: + extensions = ['.so', '.pyc'] + + directory = os.path.join(os.path.dirname(os.path.abspath(__file__)), subdirectory) + + for root, dirs, files in os.walk(directory): + for f in files: + ext = os.path.splitext(f)[1] + if ext in extensions: + os.remove(os.path.join(root, f)) + + def update_headers(): """ Automatically update the headers for *.py, *.pyx, and *.pxd files @@ -252,12 +273,16 @@ def replace_header(oldfile): parser = argparse.ArgumentParser(description='RMG Code Utilities') parser.add_argument('command', metavar='COMMAND', type=str, - choices=['check-dependencies', 'update-headers'], + choices=['check-dependencies', 'clean', 'clean-solver', 'update-headers'], help='command to execute') args = parser.parse_args() if args.command == 'check-dependencies': check_dependencies() + elif args.command == 'clean': + clean() + elif args.command == 'clean-solver': + clean('rmgpy/solver') elif args.command == 'update-headers': update_headers() From d537b0b7980d258b631fc596f7a053041b1d31d2 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Fri, 9 Mar 2018 15:34:57 -0500 Subject: [PATCH 099/111] Streamline unit test make targets Move nosetests command outside of if statement --- Makefile | 24 ++++++++---------------- 1 file changed, 8 insertions(+), 16 deletions(-) diff --git a/Makefile b/Makefile index 64cbf80e9b..c37fda75c2 100644 --- a/Makefile +++ b/Makefile @@ -69,40 +69,32 @@ decython: find . -name *.pyc -exec rm -f '{}' \; test-all: -ifeq ($(OS),Windows_NT) - nosetests --nocapture --nologcapture --all-modules --verbose --with-coverage --cover-inclusive --cover-package=rmgpy --cover-erase --cover-html --cover-html-dir=testing/coverage --exe rmgpy -else +ifneq ($(OS),Windows_NT) mkdir -p testing/coverage rm -rf testing/coverage/* - nosetests --nocapture --nologcapture --all-modules --verbose --with-coverage --cover-inclusive --cover-package=rmgpy --cover-erase --cover-html --cover-html-dir=testing/coverage --exe rmgpy endif + nosetests --nocapture --nologcapture --all-modules --verbose --with-coverage --cover-inclusive --cover-package=rmgpy --cover-erase --cover-html --cover-html-dir=testing/coverage --exe rmgpy test-unittests: -ifeq ($(OS),Windows_NT) - nosetests --nocapture --nologcapture --all-modules -A 'not functional' --verbose --with-coverage --cover-inclusive --cover-package=rmgpy --cover-erase --cover-html --cover-html-dir=testing/coverage --exe rmgpy -else +ifneq ($(OS),Windows_NT) mkdir -p testing/coverage rm -rf testing/coverage/* - nosetests --nocapture --nologcapture --all-modules -A 'not functional' --verbose --with-coverage --cover-inclusive --cover-package=rmgpy --cover-erase --cover-html --cover-html-dir=testing/coverage --exe rmgpy endif + nosetests --nocapture --nologcapture --all-modules -A 'not functional' --verbose --with-coverage --cover-inclusive --cover-package=rmgpy --cover-erase --cover-html --cover-html-dir=testing/coverage --exe rmgpy test test-unittests-non-auth: -ifeq ($(OS),Windows_NT) - nosetests --nocapture --nologcapture --all-modules -A 'not functional and not auth' --verbose --with-coverage --cover-inclusive --cover-package=rmgpy --cover-erase --cover-html --cover-html-dir=testing/coverage --exe rmgpy -else +ifneq ($(OS),Windows_NT) mkdir -p testing/coverage rm -rf testing/coverage/* - nosetests --nocapture --nologcapture --all-modules -A 'not functional and not auth' --verbose --with-coverage --cover-inclusive --cover-package=rmgpy --cover-erase --cover-html --cover-html-dir=testing/coverage --exe rmgpy endif + nosetests --nocapture --nologcapture --all-modules -A 'not functional and not auth' --verbose --with-coverage --cover-inclusive --cover-package=rmgpy --cover-erase --cover-html --cover-html-dir=testing/coverage --exe rmgpy test-functional: -ifeq ($(OS),Windows_NT) - nosetests --nocapture --nologcapture --all-modules -A 'functional' --verbose --exe rmgpy -else +ifneq ($(OS),Windows_NT) mkdir -p testing/coverage rm -rf testing/coverage/* - nosetests --nocapture --nologcapture --all-modules -A 'functional' --verbose --exe rmgpy endif + nosetests --nocapture --nologcapture --all-modules -A 'functional' --verbose --exe rmgpy test-database: nosetests -v -d testing/databaseTest.py From 7e61272c451fe1c59bd4945107d0afeb38eaf20c Mon Sep 17 00:00:00 2001 From: Max Liu Date: Mon, 19 Mar 2018 18:43:21 -0400 Subject: [PATCH 100/111] Add instructions for updating entire env to check_dependencies --- utilities.py | 10 +++++++--- 1 file changed, 7 insertions(+), 3 deletions(-) diff --git a/utilities.py b/utilities.py index 72cf99cd71..cb5f14b7b0 100644 --- a/utilities.py +++ b/utilities.py @@ -125,11 +125,15 @@ def check_dependencies(): print """ There are missing dependencies as listed above. Please install them before proceeding. -Using Anaconda, these dependencies can be installed from the RMG channel as follows: +Using Anaconda, these dependencies can be individually installed from the RMG channel as follows: - conda install -c rmg + conda install -c rmg [package name] -Be sure to activate your conda environment (rmg_env by default) before installing. +You can alternatively update your environment and install all missing dependencies as follows: + + conda env update -f environment_[linux/mac/windows].yml # Choose the correct file for your OS + +Be sure to activate your conda environment (rmg_env by default) before installing or updating. """ else: print """ From 76f74ea2f19afc5faeabed7ae6266ecb4b00df30 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Mon, 19 Mar 2018 19:20:17 -0400 Subject: [PATCH 101/111] Fix ChemkinTest.test_process_duplicate_reactions The assertion was replaced with a ChemkinError --- rmgpy/chemkinTest.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/rmgpy/chemkinTest.py b/rmgpy/chemkinTest.py index f74b607e8b..b34b3a217b 100644 --- a/rmgpy/chemkinTest.py +++ b/rmgpy/chemkinTest.py @@ -356,7 +356,10 @@ def test_process_duplicate_reactions(self): reaction_list_unmarked_duplicate) # Test that unequal libraries are recognized - self.assertRaises(AssertionError, _process_duplicate_reactions, reaction_list_unequal_libraries) + self.assertRaisesRegexp(ChemkinError, + 'from different libraries', + _process_duplicate_reactions, + reaction_list_unequal_libraries) # Test that an error is raised for reactions with kinetics # that cannot be merged From ad4d10f72128238d027d615cf15156f90a986bf6 Mon Sep 17 00:00:00 2001 From: Mark Goldman Date: Fri, 9 Feb 2018 10:23:33 -0500 Subject: [PATCH 102/111] Refactor ensure_species to modify inplace ensure_species previously created and returned a new list, though the underlying references sometimes referenced the same Species object. This commit makes the ensure_species modification in place, to reduce ambiguity, cleanup syntax, and allow it to be used where inplace usage is necessary. --- rmgpy/data/kinetics/common.py | 15 ++++++--------- rmgpy/data/kinetics/database.py | 4 ++-- rmgpy/data/kinetics/family.py | 2 +- rmgpy/reaction.py | 8 ++++---- 4 files changed, 13 insertions(+), 16 deletions(-) diff --git a/rmgpy/data/kinetics/common.py b/rmgpy/data/kinetics/common.py index a6a320acce..300f081b8b 100644 --- a/rmgpy/data/kinetics/common.py +++ b/rmgpy/data/kinetics/common.py @@ -156,8 +156,8 @@ def filter_reactions(reactants, products, reactionList): warnings.warn("The filter_reactions method is no longer used and may be removed in a future version.", DeprecationWarning) # Convert from molecules to species and generate resonance isomers. - reactants = ensure_species(reactants, resonance=True) - products = ensure_species(products, resonance=True) + ensure_species(reactants, resonance=True) + ensure_species(products, resonance=True) reactions = reactionList[:] @@ -197,11 +197,10 @@ def filter_reactions(reactants, products, reactionList): def ensure_species(input_list, resonance=False, keepIsomorphic=False): """ - Given an input list of molecules or species, return a list with only - species objects. + The input list of :class:`Species` or :class:`Molecule` objects is modified + in place to only have :class:`Species` objects. Returns None. """ - output_list = [] - for item in input_list: + for index, item in enumerate(input_list): if isinstance(item, Molecule): new_item = Species(molecule=[item]) elif isinstance(item, Species): @@ -210,9 +209,7 @@ def ensure_species(input_list, resonance=False, keepIsomorphic=False): raise TypeError('Only Molecule or Species objects can be handled.') if resonance: new_item.generate_resonance_structures(keepIsomorphic=keepIsomorphic) - output_list.append(new_item) - - return output_list + input_list[index] = new_item def generate_molecule_combos(input_species): diff --git a/rmgpy/data/kinetics/database.py b/rmgpy/data/kinetics/database.py index 77f8778116..dfcc361f15 100644 --- a/rmgpy/data/kinetics/database.py +++ b/rmgpy/data/kinetics/database.py @@ -386,7 +386,7 @@ def generate_reactions_from_library(self, library, reactants, products=None): provided `reactants`, which can be either :class:`Molecule` objects or :class:`Species` objects. """ - reactants = ensure_species(reactants) + ensure_species(reactants) reaction_list = [] for entry in library.entries.values(): @@ -435,7 +435,7 @@ def generate_reactions_from_families(self, reactants, products=None, only_famili same_reactants = True # Convert to Species objects if necessary - reactants = ensure_species(reactants) + ensure_species(reactants) # Label reactant atoms for proper degeneracy calculation ensure_independent_atom_ids(reactants, resonance=resonance) diff --git a/rmgpy/data/kinetics/family.py b/rmgpy/data/kinetics/family.py index 306317720a..baf652cd75 100644 --- a/rmgpy/data/kinetics/family.py +++ b/rmgpy/data/kinetics/family.py @@ -1692,7 +1692,7 @@ def __generateReactions(self, reactants, products=None, forward=True, prod_reson # If products is given, remove reactions from the reaction list that # don't generate the given products if products is not None: - products = ensure_species(products, resonance=prod_resonance) + ensure_species(products, resonance=prod_resonance) rxnList0 = rxnList[:] rxnList = [] diff --git a/rmgpy/reaction.py b/rmgpy/reaction.py index 4797b9fbe0..8aa6863283 100644 --- a/rmgpy/reaction.py +++ b/rmgpy/reaction.py @@ -1077,11 +1077,11 @@ def ensure_species(self, reactant_resonance=False, product_resonance=True): return None # obtain species with all resonance isomers if self.isForward: - self.reactants = ensure_species(self.reactants, resonance=reactant_resonance, keepIsomorphic=True) - self.products = ensure_species(self.products, resonance=product_resonance, keepIsomorphic=True) + ensure_species(self.reactants, resonance=reactant_resonance, keepIsomorphic=True) + ensure_species(self.products, resonance=product_resonance, keepIsomorphic=True) else: - self.reactants = ensure_species(self.reactants, resonance=product_resonance, keepIsomorphic=True) - self.products = ensure_species(self.products, resonance=reactant_resonance, keepIsomorphic=True) + ensure_species(self.reactants, resonance=product_resonance, keepIsomorphic=True) + ensure_species(self.products, resonance=reactant_resonance, keepIsomorphic=True) # convert reaction.pairs object to species if self.pairs: From d34485c50fe1b1888ba76ef73a14c5021d1516a6 Mon Sep 17 00:00:00 2001 From: Mark Goldman Date: Fri, 9 Feb 2018 10:35:58 -0500 Subject: [PATCH 103/111] Refactor ensure_independent_atom_ids to accept Molecule objects This commit makes ensure_independent_atom_ids more flexible by allowing Molecule objects to be input in addition to Species objects. --- rmgpy/data/kinetics/common.py | 12 +++++++----- rmgpy/data/kinetics/database.py | 7 +++---- 2 files changed, 10 insertions(+), 9 deletions(-) diff --git a/rmgpy/data/kinetics/common.py b/rmgpy/data/kinetics/common.py index 300f081b8b..314e8d6adc 100644 --- a/rmgpy/data/kinetics/common.py +++ b/rmgpy/data/kinetics/common.py @@ -228,13 +228,15 @@ def generate_molecule_combos(input_species): def ensure_independent_atom_ids(input_species, resonance=True): """ - Given a list or tuple of :class:`Species` objects, ensure that atom ids are - independent across all of the species. Optionally, the `resonance` argument - can be set to False to not generate resonance structures. + Given a list or tuple of :class:`Species` or :class:`Molecule` objects, + ensure that atom ids are independent. + The `resonance` argument can be set to False to not generate + resonance structures. - Modifies the input species in place, nothing is returned. + Modifies the list in place (replacing :class:`Molecule` with :class:`Species`). + Returns None. """ - + ensure_species(input_species, resonance=resonance) # Method to check that all species' atom ids are different def independent_ids(): num_atoms = 0 diff --git a/rmgpy/data/kinetics/database.py b/rmgpy/data/kinetics/database.py index dfcc361f15..7a508bd821 100644 --- a/rmgpy/data/kinetics/database.py +++ b/rmgpy/data/kinetics/database.py @@ -434,10 +434,9 @@ def generate_reactions_from_families(self, reactants, products=None, only_famili elif reactants[0].isIsomorphic(reactants[1]): same_reactants = True - # Convert to Species objects if necessary - ensure_species(reactants) - - # Label reactant atoms for proper degeneracy calculation + # Label reactant atoms for proper degeneracy calculation (cannot be in tuple) + if isinstance(reactants, tuple): + reactants = list(reactants) ensure_independent_atom_ids(reactants, resonance=resonance) combos = generate_molecule_combos(reactants) From 646bf86ff862225cd9d56c2428e00e9a7ae3153e Mon Sep 17 00:00:00 2001 From: Mark Goldman Date: Thu, 8 Feb 2018 16:36:17 -0500 Subject: [PATCH 104/111] Update calculateDegeneracy to deal with identical reactants calculateDegeneracy did not assess whether two reactants were actually pointing to the same reference, as did the newly written database.generate_reactions_from_families method does. This led calculateDegeneracy not to be able to track atom IDs (since the molecules had the same values) and get degeneracy incorrect. This commit adds code which is used in database.generate_reactions_from_families to calculateDegeneracy, so it can give accurate degeneracy values. --- rmgpy/data/kinetics/family.py | 29 ++++++++++++++++++----------- 1 file changed, 18 insertions(+), 11 deletions(-) diff --git a/rmgpy/data/kinetics/family.py b/rmgpy/data/kinetics/family.py index baf652cd75..4ab0d66f54 100644 --- a/rmgpy/data/kinetics/family.py +++ b/rmgpy/data/kinetics/family.py @@ -46,7 +46,8 @@ from rmgpy.molecule.resonance import generate_aromatic_resonance_structures from rmgpy.species import Species -from .common import saveEntry, ensure_species, find_degenerate_reactions, generate_molecule_combos +from .common import saveEntry, ensure_species, find_degenerate_reactions, generate_molecule_combos,\ + ensure_independent_atom_ids from .depository import KineticsDepository from .groups import KineticsGroups from .rules import KineticsRules @@ -1545,22 +1546,28 @@ def calculateDegeneracy(self, reaction): `ignoreSameReactants= True` to this method. """ reaction.degeneracy = 1 - - # find combinations of resonance isomers - specReactants = ensure_species(reaction.reactants, resonance=True, keepIsomorphic=True) - molecule_combos = generate_molecule_combos(specReactants) + # Check if the reactants are the same + # If they refer to the same memory address, then make a deep copy so + # they can be manipulated independently + reactants = reaction.reactants + same_reactants = False + if len(reactants) == 2: + if reactants[0] is reactants[1]: + reactants[1] = reactants[1].copy(deep=True) + same_reactants = True + elif reactants[0].isIsomorphic(reactants[1]): + same_reactants = True + + # Label reactant atoms for proper degeneracy calculation + ensure_independent_atom_ids(reactants, resonance=True) + molecule_combos = generate_molecule_combos(reactants) reactions = [] for combo in molecule_combos: reactions.extend(self.__generateReactions(combo, products=reaction.products, forward=True)) - # Check if the reactants are the same - sameReactants = False - if len(specReactants) == 2 and specReactants[0].isIsomorphic(specReactants[1]): - sameReactants = True - # remove degenerate reactions - reactions = find_degenerate_reactions(reactions, sameReactants, kinetics_family=self) + reactions = find_degenerate_reactions(reactions, same_reactants, kinetics_family=self) # remove reactions with different templates (only for TemplateReaction) if isinstance(reaction, TemplateReaction): From 11ffacfdbf1ca921520f262bffb5018b2ab2c6e9 Mon Sep 17 00:00:00 2001 From: Mark Goldman Date: Thu, 15 Feb 2018 16:50:14 -0500 Subject: [PATCH 105/111] Allow resonance specification in generate_reactions The method generate_reactions had an optional parameter `resonance`, but this was not being used. This commit corrects a typo to use the optional parameter. --- rmgpy/data/kinetics/database.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rmgpy/data/kinetics/database.py b/rmgpy/data/kinetics/database.py index 7a508bd821..c0303d2d09 100644 --- a/rmgpy/data/kinetics/database.py +++ b/rmgpy/data/kinetics/database.py @@ -364,7 +364,7 @@ def generate_reactions(self, reactants, products=None, only_families=None, reson reactionList = [] if only_families is None: reactionList.extend(self.generate_reactions_from_libraries(reactants, products)) - reactionList.extend(self.generate_reactions_from_families(reactants, products, only_families=None, resonance=True)) + reactionList.extend(self.generate_reactions_from_families(reactants, products, only_families=None, resonance=resonance)) return reactionList def generate_reactions_from_libraries(self, reactants, products=None): From 0ea38e47db4f393d97700193fb5a7d00976de702 Mon Sep 17 00:00:00 2001 From: Mark Goldman Date: Thu, 15 Feb 2018 16:52:16 -0500 Subject: [PATCH 106/111] Add test that resonance parameter functions as intended This commit adds a test that ensure_independent_atom_id properly accepts the resonance parameter. --- rmgpy/data/kinetics/kineticsTest.py | 15 +++++++++++++++ 1 file changed, 15 insertions(+) diff --git a/rmgpy/data/kinetics/kineticsTest.py b/rmgpy/data/kinetics/kineticsTest.py index c7b9ebef73..2739de594a 100644 --- a/rmgpy/data/kinetics/kineticsTest.py +++ b/rmgpy/data/kinetics/kineticsTest.py @@ -688,6 +688,21 @@ def test_ensure_independent_atom_ids(self): # checks second resonance structure id self.assertNotEqual(s2.molecule[1].atoms[0].id, -1) + def test_ensure_independent_atom_ids_no_resonance(self): + """ + Ensure ensure_independent_atom_ids does not generate resonance + """ + s1 = Species().fromSMILES('CCC') + s2 = Species().fromSMILES('C=C[CH]C') + self.assertEqual(s2.molecule[0].atoms[0].id, -1) + + ensure_independent_atom_ids([s1, s2],resonance=False) + # checks resonance structures + self.assertEqual(len(s2.molecule),1) + # checks that atom ids are changed + for atom in s2.molecule[0].atoms: + self.assertNotEqual(atom.id, -1) + def testSaveEntry(self): """ tests that save entry can run From fda3c51b1984105cce74dd8e31338e204564665a Mon Sep 17 00:00:00 2001 From: Mark Goldman Date: Thu, 15 Feb 2018 16:53:35 -0500 Subject: [PATCH 107/111] Separate generate_reaction unittests This commit separates unittests that test two things into two separate unittests. --- rmgpy/data/kinetics/kineticsTest.py | 31 ++++++++++++++++++++++++----- 1 file changed, 26 insertions(+), 5 deletions(-) diff --git a/rmgpy/data/kinetics/kineticsTest.py b/rmgpy/data/kinetics/kineticsTest.py index 2739de594a..489b81d2f0 100644 --- a/rmgpy/data/kinetics/kineticsTest.py +++ b/rmgpy/data/kinetics/kineticsTest.py @@ -854,25 +854,46 @@ def test_generate_reactions_from_families_product_resonance(self): self.assertEqual(len(reaction_list), 1) self.assertEqual(reaction_list[0].degeneracy, 2) - reaction_list = self.database.kinetics.generate_reactions_from_families(reactants, products, only_families=['H_Abstraction'], resonance=False) + + def test_generate_reactions_from_families_product_resonance2(self): + """Test that we can specify the no product resonance structure when generating reactions""" + reactants = [ + Molecule().fromSMILES('CCC=C'), + Molecule().fromSMILES('[H]'), + ] + products = [ + Molecule().fromSMILES('CC=C[CH2]'), + Molecule().fromSMILES('[H][H]'), + ] + + reaction_list = self.database.kinetics.generate_reactions_from_families(reactants, products, only_families=['H_Abstraction'], resonance=False) self.assertEqual(len(reaction_list), 0) + self.assertTrue(isinstance(products[0],Species)) + self.assertEqual(len(products[0].molecule),1) + def test_generate_reactions_from_libraries(self): """Test that we can generate reactions from libraries""" reactants = [ Molecule().fromSMILES('CC=O'), Molecule().fromSMILES('[H]'), ] - products = [ - Molecule().fromSMILES('[CH2]C=O'), - Molecule().fromSMILES('[H][H]'), - ] reaction_list = self.database.kinetics.generate_reactions_from_libraries(reactants) self.assertEqual(len(reaction_list), 3) + def test_generate_reactions_from_libraries2(self): + """Test that we can generate reactions from libraries specifying products""" + reactants = [ + Molecule().fromSMILES('CC=O'), + Molecule().fromSMILES('[H]'), + ] + products = [ + Molecule().fromSMILES('[CH2]C=O'), + Molecule().fromSMILES('[H][H]'), + ] reaction_list_2 = self.database.kinetics.generate_reactions_from_libraries(reactants, products) self.assertEqual(len(reaction_list_2), 1) From f0846cad7725698657990ba56bca6e55324ba6ee Mon Sep 17 00:00:00 2001 From: MarkGoldman Date: Mon, 19 Mar 2018 23:28:13 -0400 Subject: [PATCH 108/111] Allow addLabelsForReaction to properly handle identical references If a reaction object, which had Molecule or Species objects with identical references, was input to addLabelsForReaction, the conflicting references would not allow the same molecule to hold multiple labels, leading to errors. This creates a deep copy of the Species object when identical references are found, since seprate references are necessary for the labeling. This commit also adds three test methods for addLabelsForReaction which previously had no test methods. --- rmgpy/data/kinetics/family.py | 19 ++++- rmgpy/data/kinetics/kineticsTest.py | 125 ++++++++++++++++++++++++++++ 2 files changed, 140 insertions(+), 4 deletions(-) diff --git a/rmgpy/data/kinetics/family.py b/rmgpy/data/kinetics/family.py index 4ab0d66f54..d839063abd 100644 --- a/rmgpy/data/kinetics/family.py +++ b/rmgpy/data/kinetics/family.py @@ -2132,6 +2132,15 @@ def addAtomLabelsForReaction(self, reaction, output_with_resonance = True): # make sure we start with reaction with species objects reaction.ensure_species(reactant_resonance=False, product_resonance=False) + reactants = reaction.reactants + products = reaction.products + # ensure all species are independent references + if len(reactants + products) > len(set([id(s) for s in reactants + products])): + logging.debug('Copying reactants and products for reaction {} since they have identical species references'.format(reaction)) + # not all species are independent + reactants = [s.copy(deep=True) for s in reactants] + products = [s.copy(deep=True) for s in products] + # get all possible pairs of resonance structures reactant_pairs = list(itertools.product(*[s.molecule for s in reaction.reactants])) product_pairs = list(itertools.product(*[s.molecule for s in reaction.products])) @@ -2152,20 +2161,22 @@ def addAtomLabelsForReaction(self, reaction, output_with_resonance = True): # place the molecules in reaction's species object # this prevents overwriting of attributes of species objects by this method - for species in reaction.products: + for index, species in enumerate(products): for labeled_molecule in labeled_products: if species.isIsomorphic(labeled_molecule): species.molecule = [labeled_molecule] + reaction.products[index] = species break else: - raise ActionError('Could not find isomorphic molecule to fit the original product {}'.format(species)) - for species in reaction.reactants: + raise ActionError('Could not find isomorphic molecule to fit the original product {} from reaction {}'.format(species, reaction)) + for index, species in enumerate(reactants): for labeled_molecule in labeled_reactants: if species.isIsomorphic(labeled_molecule): species.molecule = [labeled_molecule] + reaction.reactants[index] = species break else: - raise ActionError('Could not find isomorphic molecule to fit the original reactant {}'.format(species)) + raise ActionError('Could not find isomorphic molecule to fit the original reactant {} from reaction {}'.format(species, reaction)) if output_with_resonance: # convert the molecules to species objects with resonance structures diff --git a/rmgpy/data/kinetics/kineticsTest.py b/rmgpy/data/kinetics/kineticsTest.py index 489b81d2f0..5c09f4efbd 100644 --- a/rmgpy/data/kinetics/kineticsTest.py +++ b/rmgpy/data/kinetics/kineticsTest.py @@ -897,3 +897,128 @@ def test_generate_reactions_from_libraries2(self): reaction_list_2 = self.database.kinetics.generate_reactions_from_libraries(reactants, products) self.assertEqual(len(reaction_list_2), 1) + + def test_add_atom_labels_for_reaction(self): + """Test that addAtomLabelsForReaction can identify reactions with resonance + The molecule [CH]=C=C has resonance in this reaction""" + from rmgpy.data.rmg import getDB + reactants = [ + Molecule().fromSMILES('C=C=C'), + Molecule().fromSMILES('[CH]=C=C'), + ] + products = [ + Molecule().fromSMILES('C#C[CH2]'), + Molecule().fromSMILES('C#CC'), + ] + reaction = TemplateReaction(reactants =reactants, + products = products, + family = 'H_Abstraction') + reaction.ensure_species(reactant_resonance=True, product_resonance=True) + family = getDB('kinetics').families['H_Abstraction'] + family.addAtomLabelsForReaction(reaction, output_with_resonance=False) + + # test that the reaction has labels + found_labels = [] + for species in reaction.reactants: + for atom in species.molecule[0].atoms: + if atom.label != '': + found_labels.append(atom.label) + self.assertEqual(len(found_labels), 3) + self.assertIn('*1',found_labels) + self.assertIn('*2',found_labels) + self.assertIn('*3',found_labels) + + # test for the products too + found_labels = [] + for species in reaction.products: + for atom in species.molecule[0].atoms: + if atom.label != '': + found_labels.append(atom.label) + self.assertEqual(len(found_labels), 3) + self.assertIn('*1',found_labels) + self.assertIn('*2',found_labels) + self.assertIn('*3',found_labels) + + def test_add_atom_labels_for_reaction_2(self): + """Test that addAtomLabelsForReaction can identify reactions with identical references + The molecule [CH]=C=C has resonance in this reaction""" + from rmgpy.data.rmg import getDB + s1 = Species().fromSMILES('C=C=C') + s2 = Species().fromSMILES('C=C=[CH]') + s3 = Species().fromSMILES('C#CC') + s2.generate_resonance_structures() + reactants = [s1,s2] + products = [s2,s3] + reaction = TemplateReaction(reactants =reactants, + products = products, + family = 'H_Abstraction') + family = getDB('kinetics').families['H_Abstraction'] + print reaction.reactants + print reaction.products + family.addAtomLabelsForReaction(reaction, output_with_resonance=False) + + # test that the reaction has labels + found_labels = [] + for species in reaction.reactants: + for atom in species.molecule[0].atoms: + if atom.label != '': + found_labels.append(atom.label) + self.assertEqual(len(found_labels), 3,'wrong number of labels found {0}'.format(found_labels)) + self.assertIn('*1',found_labels) + self.assertIn('*2',found_labels) + self.assertIn('*3',found_labels) + + # test for the products too + found_labels = [] + for species in reaction.products: + for atom in species.molecule[0].atoms: + if atom.label != '': + found_labels.append(atom.label) + self.assertEqual(len(found_labels), 3) + self.assertIn('*1',found_labels) + self.assertIn('*2',found_labels) + self.assertIn('*3',found_labels) + + def test_add_atom_labels_for_reaction_3(self): + """Test that addAtomLabelsForReaction can identify reactions with resonance and isotopes""" + from rmgpy.data.rmg import getDB + mr0 = Molecule().fromAdjacencyList('1 C u0 p0 c0 i13 {3,D} {4,S} {5,S}\n2 *1 C u0 p0 c0 {3,D} {6,S} {7,S}\n3 C u0 p0 c0 {1,D} {2,D}\n4 H u0 p0 c0 {1,S}\n5 H u0 p0 c0 {1,S}\n6 H u0 p0 c0 {2,S}\n7 *4 H u0 p0 c0 {2,S}\n') + mr1a = Molecule().fromAdjacencyList('multiplicity 2\n1 C u0 p0 c0 i13 {2,D} {4,S} {5,S}\n2 C u0 p0 c0 {1,D} {3,D}\n3 *1 C u1 p0 c0 {2,D} {6,S}\n4 H u0 p0 c0 {1,S}\n5 H u0 p0 c0 {1,S}\n6 H u0 p0 c0 {3,S}\n') + mr1b = Molecule().fromAdjacencyList('multiplicity 2\n1 C u1 p0 c0 i13 {2,S} {4,S} {5,S}\n2 C u0 p0 c0 {1,S} {3,T}\n3 *1 C u0 p0 c0 {2,T} {6,S}\n4 H u0 p0 c0 {1,S}\n5 H u0 p0 c0 {1,S}\n6 H u0 p0 c0 {3,S}\n') + mp1a = Molecule().fromAdjacencyList('multiplicity 2\n1 C u0 p0 c0 {2,D} {4,S} {5,S}\n2 C u0 p0 c0 {1,D} {3,D}\n3 *1 C u1 p0 c0 i13 {2,D} {6,S}\n4 H u0 p0 c0 {1,S}\n5 H u0 p0 c0 {1,S}\n6 H u0 p0 c0 {3,S}\n') + mp1b = Molecule().fromAdjacencyList('multiplicity 2\n1 C u1 p0 c0 {2,S} {4,S} {5,S}\n2 C u0 p0 c0 {1,S} {3,T}\n3 *1 C u0 p0 c0 i13 {2,T} {6,S}\n4 H u0 p0 c0 {1,S}\n5 H u0 p0 c0 {1,S}\n6 H u0 p0 c0 {3,S}\n') + s1 = Species(molecule = [mr0]) + s2 = Species(molecule = [mr1a,mr1b]) + s3 = Species(molecule = [mp1a,mp1b]) + reactants = [s1,s2] + products = [s1,s3] + reaction = TemplateReaction(reactants =reactants, + products = products, + family = 'H_Abstraction') + family = getDB('kinetics').families['H_Abstraction'] + print reaction.reactants + print reaction.products + family.addAtomLabelsForReaction(reaction, output_with_resonance=False) + + # test that the reaction has labels + found_labels = [] + for species in reaction.reactants: + for atom in species.molecule[0].atoms: + if atom.label != '': + found_labels.append(atom.label) + self.assertEqual(len(found_labels), 3,'wrong number of labels found {0}'.format(found_labels)) + self.assertIn('*1',found_labels) + self.assertIn('*2',found_labels) + self.assertIn('*3',found_labels) + + # test for the products too + found_labels = [] + for species in reaction.products: + for atom in species.molecule[0].atoms: + if atom.label != '': + found_labels.append(atom.label) + self.assertEqual(len(found_labels), 3) + self.assertIn('*1',found_labels) + self.assertIn('*2',found_labels) + self.assertIn('*3',found_labels) + From bb77680c6246a3da2fa1e00ee4556114044a7dd8 Mon Sep 17 00:00:00 2001 From: alongd Date: Wed, 21 Mar 2018 09:49:05 -0400 Subject: [PATCH 109/111] Corrected known SMILES in generator.py Added known SMILES for CL, I Corrected atom order in formula to be alphabetical (allowing C to precede H) Removed SMILES which could have several meanings --- rmgpy/molecule/generator.py | 23 ++++++++++++++--------- 1 file changed, 14 insertions(+), 9 deletions(-) diff --git a/rmgpy/molecule/generator.py b/rmgpy/molecule/generator.py index 124158369d..a10cae3a87 100644 --- a/rmgpy/molecule/generator.py +++ b/rmgpy/molecule/generator.py @@ -66,15 +66,16 @@ 'CH4O': 'CO', 'CO2': 'O=C=O', 'CO': '[C-]#[O+]', - 'C2H4': 'C=C', 'O2': 'O=O', 'C': '[C]', # for this to be in the "molecule" list it must be singlet with 2 lone pairs - 'SO2': 'O=S=O', - 'SO3': 'O=S(=O)=O', - 'H2SO4': 'OS(=O)(=O)O', + 'H2S': 'S', 'N2O': 'N#[N+][O-]', 'NH3': 'N', 'O3': '[O-][O+]=O', + 'Cl2': '[Cl][Cl]', + 'ClH': 'Cl', + 'I2': '[I][I]', + 'HI': 'I', } _known_smiles_radicals = { @@ -82,19 +83,23 @@ 'HO': '[OH]', 'C2H5': 'C[CH2]', 'O': '[O]', + 'S': '[S]', + 'N': '[N]', 'HO2': '[O]O', 'CH': '[CH]', + 'CH2': '[CH2]', 'H': '[H]', 'C': '[C]', # this, in the radical list, could be triplet or quintet. - #'CO2': it could be [O][C][O] or O=[C][O] - #'CO': '[C]=O', could also be [C][O] - #'C2H4': could be [CH3][CH] or [CH2][CH2] 'O2': '[O][O]', 'S2': '[S][S]', - 'SO': '[S][O]', - 'HSO3': 'OS(=O)[O]', + 'OS': '[S][O]', + 'HS': '[SH]', + 'H2N': '[NH2]', + 'HN': '[NH]', 'NO': '[N]=O', 'NO2': 'N(=O)[O]', + 'Cl': '[Cl]', + 'I': '[I]', } def toInChI(mol): From d0876568c6abdf16a334915ffab6d21edde63fc1 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Wed, 2 May 2018 00:54:21 -0400 Subject: [PATCH 110/111] Update RMG-Py version number to 2.1.8 --- meta.yaml | 2 +- rmgpy/version.py | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/meta.yaml b/meta.yaml index 0e65b76a37..b068c51866 100644 --- a/meta.yaml +++ b/meta.yaml @@ -77,7 +77,7 @@ requirements: - pyzmq - quantities - rdkit >=2015.09.2 - - rmgdatabase >=2.1.7 + - rmgdatabase >=2.1.8 - scipy - scoop - symmetry diff --git a/rmgpy/version.py b/rmgpy/version.py index bf6459b8cd..69e7c1ef82 100644 --- a/rmgpy/version.py +++ b/rmgpy/version.py @@ -34,4 +34,4 @@ This value can be accessed via `rmgpy.__version__`. """ -__version__ = '2.1.7' \ No newline at end of file +__version__ = '2.1.8' \ No newline at end of file From c37f0e40e92f639b1e01578fdf669cdf8381b6f8 Mon Sep 17 00:00:00 2001 From: Max Liu Date: Wed, 2 May 2018 00:56:13 -0400 Subject: [PATCH 111/111] Add release notes for v2.1.8 --- .../source/users/rmg/releaseNotes.rst | 34 +++++++++++++++++++ 1 file changed, 34 insertions(+) diff --git a/documentation/source/users/rmg/releaseNotes.rst b/documentation/source/users/rmg/releaseNotes.rst index 6873b9da34..9fed704ef2 100644 --- a/documentation/source/users/rmg/releaseNotes.rst +++ b/documentation/source/users/rmg/releaseNotes.rst @@ -4,6 +4,40 @@ Release Notes ************* +RMG-Py Version 2.1.8 +==================== +Date: March 22, 2018 + +- New features: + - Chlorine and iodine atom types have been added, bringing support for these elements to RMG-database + - Forbidden structures now support Molecule and Species definitions in addition to Group definitions + +- Changes: + - Reaction pair generation will now fall back to generic method instead of raising an exception + - Removed sensitivity.py script since it was effectively a duplicate of simulate.py + - Thermo jobs in Cantherm now output a species dictionary + - Fitted atom energy corrections added for B3LYP/6-31g** + - Initial framework added for hydrogen bonding + - Renamed molepro module and associated classes to molpro (MolPro) to match actual spelling of the program + - Chemkin module is now cythonized to improve performance + +- Fixes: + - Allow delocalization of triradicals to prevent hysteresis in resonance structure generation + - Fix reaction comment parsing issue with uncertainty analysis + - Fix numerical issue causing a number of pressure dependent RMG jobs to crash + - Template reactions from seed mechanisms are now loaded as library reactions if the original family is not loaded + - Fix issues with degeneracy calculation for identical reactants + +RMG-database Version 2.1.8 +========================== +Date: March 22, 2018 + +- Changes: + - Corrected name of JetSurf2.0 kinetics and thermo libraries to JetSurf1.0 + - Added actual JetSurf2.0 kinetics and thermo libraries + - Updated thermo groups for near-aromatic radicals, including radical and polycyclic corrections + + RMG-Py Version 2.1.7 ==================== Date: February 12, 2018

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z-#Ttxckf=o$TdnkK$JoQ#Z;c$GW+Kn}BwZRv#5KnL*r}^Q2i;|{Y zrUrFtJ(v>C7qq>6<1z47NmFA+sqZo$T>TgbCf!r22PxLFNXGS{+|`=LQvoDUA>xQ! zs${X?>Ok&bUbP%zI8-p6otQO$-JzQt#Q3u$fu5hl2@j$V{7M6;;o@D*k-eYWU}h@u z-euPqT7ox7xbBXz)hfI!Qh z#i19;bY=~Y=|b-O8jioBR}?kjP8^5B1d?GVchweG|J4Gh-7hPaVlRI>^x+r&=Ma3& zk-||{TEotG7R&_E#K**xMs_rMyM;VgAlxVja$9dJstFMp>}s^-9k{28M+6N(wt0ZR z6&W1{M3jcLo8Zv$L)<2jW_V%A@ciMNfnzCLtr9>_$`H&L@^<) zOdD-QOGLzeLW)1lZb*hv?U&8%`iR zfiba{+FB7v0{EJ+2V3x7DF8ae^>sG}FYl!vM9svIH5zP;EnRsN?P^aSrt*Ob5bemW zn2Cr}B4uat*;d5kMR;hKgvW6<4L+^tbjFtCavdHf4G{Fpj2WPHnsb^|+sgLPqH z@yyt5`}UWNPy5wmH`s$8V=4E(RBu{bNX8Y2l5T@lgtkiteWEy?2X0@SYz_l4iQ!y2 zJ^#qb6u$!Dl1-!89@$BMk63}>VPk~0<0k3Z8%fC=e87S*s-Rpk$BX_;a1tO7N#xCA z Date: Wed, 28 Feb 2018 16:01:39 -0500 Subject: [PATCH 043/111] fix array handling in network.__repr__ --- rmgpy/pdep/network.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/rmgpy/pdep/network.py b/rmgpy/pdep/network.py index 43b43eabfd..e5f230fcd4 100644 --- a/rmgpy/pdep/network.py +++ b/rmgpy/pdep/network.py @@ -129,15 +129,15 @@ def __repr__(self): if self.netReactions: string += 'netReactions="{0!r}", '.format(self.netReactions) if self.T != 0.0: string += 'T="{0}", '.format(self.T) if self.P != 0.0: string += 'P="{0}", '.format(self.P) - if self.Elist: string += 'Elist="{0}", '.format(self.Elist) - if self.Jlist: string += 'Jlist="{0}", '.format(self.Jlist) + if self.Elist is not None: string += 'Elist="{0}", '.format(self.Elist) + if self.Jlist is not None: string += 'Jlist="{0}", '.format(self.Jlist) if self.Ngrains != 0: string += 'Ngrains="{0}", '.format(self.Ngrains) if self.NJ != 0: string += 'NJ="{0}", '.format(self.NJ) string += 'activeKRotor="{0}", '.format(self.activeKRotor) string += 'activeJRotor="{0}", '.format(self.activeJRotor) if self.grainSize != 0.0: string += 'grainSize="{0}", '.format(self.grainSize) if self.grainCount != 0: string += 'grainCount="{0}", '.format(self.grainCount) - if self.E0: string += 'E0="{0}", '.format(self.E0) + if self.E0 is not None: string += 'E0="{0}", '.format(self.E0) string += ')' return string From 154d056d104f27e8e4dc5c7f9290cba8f320aa3c Mon Sep 17 00:00:00 2001 From: Max Liu Date: Thu, 22 Feb 2018 11:22:03 -0500 Subject: [PATCH 044/111] Adjust threshold for zero energy in applyInverseLaplaceTransformMethod To prevent small values from blowing up --- rmgpy/pdep/reaction.pyx | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rmgpy/pdep/reaction.pyx b/rmgpy/pdep/reaction.pyx index a53b23b865..9629e147d6 100644 --- a/rmgpy/pdep/reaction.pyx +++ b/rmgpy/pdep/reaction.pyx @@ -309,7 +309,7 @@ def applyInverseLaplaceTransformMethod(transitionState, phi0 = numpy.zeros(Ngrains, numpy.float64) for r in range(Ngrains): E = Elist[r] - Elist[0] - Ea - if E > 0: + if E > 1: phi0[r] = (E/R)**(n-1.0) phi0 = phi0 * (dE / R) / scipy.special.gamma(n) # Evaluate the convolution From cf6b7ff73f85d2b394c0e848e043cdde92b1679c Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Fri, 16 Feb 2018 11:15:45 -0500 Subject: [PATCH 045/111] allow loading of template reactions as library reactions if their family is not loaded --- rmgpy/rmg/model.py | 16 ++++++++++++++++ 1 file changed, 16 insertions(+) diff --git a/rmgpy/rmg/model.py b/rmgpy/rmg/model.py index 1b1c769506..0c3b6e70ea 100644 --- a/rmgpy/rmg/model.py +++ b/rmgpy/rmg/model.py @@ -1401,6 +1401,8 @@ def addSeedMechanismToCore(self, seedMechanism, react=False): database = rmgpy.data.rmg.database libraryNames = database.kinetics.libraries.keys() + familyNames = database.kinetics.families.keys() + path = os.path.join(settings['database.directory'],'kinetics','libraries') from rmgpy.rmg.input import rmg @@ -1414,11 +1416,18 @@ def addSeedMechanismToCore(self, seedMechanism, react=False): seedMechanism = database.kinetics.libraries[seedMechanism] rxns = seedMechanism.getLibraryReactions() + for rxn in rxns: if isinstance(rxn,LibraryReaction) and not (rxn.library in libraryNames): #if one of the reactions in the library is from another library load that library database.kinetics.libraryOrder.append((rxn.library,'Internal')) database.kinetics.loadLibraries(path=path,libraries=[rxn.library]) libraryNames = database.kinetics.libraries.keys() + if isinstance(rxn,TemplateReaction) and not (rxn.family in familyNames): + logging.warning('loading reaction {0} originally from family {1} as a library reaction'.format(str(rxn),rxn.family)) + rxn = LibraryReaction(reactants=rxn.reactants[:], products=rxn.products[:], + library=seedMechanism.name, specificCollider=rxn.specificCollider, kinetics=rxn.kinetics, duplicate=rxn.duplicate, + reversible=rxn.reversible + ) r, isNew = self.makeNewReaction(rxn) # updates self.newSpeciesList and self.newReactionlist if not isNew: logging.info("This library reaction was not new: {0}".format(rxn)) @@ -1473,6 +1482,7 @@ def addReactionLibraryToEdge(self, reactionLibrary): database = rmgpy.data.rmg.database libraryNames = database.kinetics.libraries.keys() + familyNames = database.kinetics.families.keys() path = os.path.join(settings['database.directory'],'kinetics','libraries') from rmgpy.rmg.input import rmg @@ -1492,6 +1502,12 @@ def addReactionLibraryToEdge(self, reactionLibrary): database.kinetics.libraryOrder.append((rxn.library,'Internal')) database.kinetics.loadLibraries(path=path,libraries=[rxn.library]) libraryNames = database.kinetics.libraries.keys() + if isinstance(rxn,TemplateReaction) and not (rxn.family in familyNames): + logging.warning('loading reaction {0} originally from family {1} as a library reaction'.format(str(rxn),rxn.family)) + rxn = LibraryReaction(reactants=rxn.reactants[:], products=rxn.products[:], + library=reactionLibrary.name, specificCollider=rxn.specificCollider, kinetics=rxn.kinetics, duplicate=rxn.duplicate, + reversible=rxn.reversible + ) r, isNew = self.makeNewReaction(rxn) # updates self.newSpeciesList and self.newReactionlist if not isNew: logging.info("This library reaction was not new: {0}".format(rxn)) From dd1ca2af77faf47afda2d1ea5b84357cda825fc1 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Fri, 16 Feb 2018 11:19:54 -0500 Subject: [PATCH 046/111] adjust seed mech comments now reactions that originate from rate rules won't be assigned a library comment during seed mechanism construction This allows: Run1 with H_abstraction => Seed1 Run2 with Seed1 without H_abstraction => Seed2 Run3 with Seed2 and H_abstraction (in Run3 the H_abstraction reactions will still be loaded as family reactions even though they were library reactions during Run2) --- rmgpy/rmg/main.py | 9 +++++++-- 1 file changed, 7 insertions(+), 2 deletions(-) diff --git a/rmgpy/rmg/main.py b/rmgpy/rmg/main.py index e91afcca06..2d10435b47 100644 --- a/rmgpy/rmg/main.py +++ b/rmgpy/rmg/main.py @@ -881,10 +881,15 @@ def makeSeedMech(self,firstTime=False): item = reaction, data = reaction.kinetics, ) - try: + + + if 'rate rule' in reaction.kinetics.comment: + entry.longDesc = reaction.kinetics.comment + elif hasattr(reaction,'library') and reaction.library: entry.longDesc = 'Originally from reaction library: ' + reaction.library + "\n" + reaction.kinetics.comment - except AttributeError: + else: entry.longDesc = reaction.kinetics.comment + kineticsLibrary.entries[i+1] = entry # Mark as duplicates where there are mixed pressure dependent and non-pressure dependent duplicate kinetics From 649b0386d6d18dc7d4e2bba22c26778b19c9e088 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Fri, 16 Feb 2018 11:48:12 -0500 Subject: [PATCH 047/111] use the molecular formula for species with + in their label to avoid parsing issues --- rmgpy/rmg/main.py | 11 +++++++++-- 1 file changed, 9 insertions(+), 2 deletions(-) diff --git a/rmgpy/rmg/main.py b/rmgpy/rmg/main.py index 2d10435b47..035be71295 100644 --- a/rmgpy/rmg/main.py +++ b/rmgpy/rmg/main.py @@ -964,12 +964,19 @@ def makeSpeciesLabelsIndependent(self, species): for spec in species: oldLabels.append(spec.label) duplicate_index = 1 - potential_label = spec.label + if '+' in spec.label: + L = spec.molecule[0].getFormula() + else: + L = spec.label + potential_label = L while potential_label in labels: duplicate_index += 1 - potential_label = spec.label + '-{}'.format(duplicate_index) + potential_label = L + '-{}'.format(duplicate_index) + spec.label = potential_label labels.add(potential_label) + + return oldLabels ################################################################################ From 7a0b1fc503af5eca96c402d50cf62540d2c87935 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Fri, 16 Feb 2018 11:49:58 -0500 Subject: [PATCH 048/111] add assert to prevent input species names from having a + in them --- rmgpy/rmg/input.py | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/rmgpy/rmg/input.py b/rmgpy/rmg/input.py index 57ace7cba8..ac9fa1587b 100644 --- a/rmgpy/rmg/input.py +++ b/rmgpy/rmg/input.py @@ -104,6 +104,10 @@ def database( def species(label, structure, reactive=True): logging.debug('Found {0} species "{1}" ({2})'.format('reactive' if reactive else 'nonreactive', label, structure.toSMILES())) + + if '+' in label: + raise InputError('species {0} label cannot include a + sign'.format(label)) + spec, isNew = rmg.reactionModel.makeNewSpecies(structure, label=label, reactive=reactive) if not isNew: raise InputError("Species {0} is a duplicate of {1}. Species in input file must be unique".format(label,spec.label)) From edc9c10ff7ae9950c9db1e8c2844b74a785eac05 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Mon, 26 Feb 2018 16:51:57 -0500 Subject: [PATCH 049/111] no longer generate thermo libraries during seed mechanism generation --- rmgpy/rmg/main.py | 41 +---------------------------------------- 1 file changed, 1 insertion(+), 40 deletions(-) diff --git a/rmgpy/rmg/main.py b/rmgpy/rmg/main.py index 035be71295..2cf3e55b76 100644 --- a/rmgpy/rmg/main.py +++ b/rmgpy/rmg/main.py @@ -845,31 +845,7 @@ def makeSeedMech(self,firstTime=False): oldLabels = self.makeSpeciesLabelsIndependent(speciesList) edgeOldLabels = self.makeSpeciesLabelsIndependent(edgeSpeciesList) - # load thermo library entries - thermoLibrary = ThermoLibrary(name=name) - for i,species in enumerate(speciesList): - if species.thermo: - thermoLibrary.loadEntry(index = i + 1, - label = species.label, - molecule = species.molecule[0].toAdjacencyList(), - thermo = species.thermo, - shortDesc = species.thermo.comment - ) - else: - logging.warning('Species {0} did not contain any thermo data and was omitted from the thermo library.'.format(str(species))) - - edgeThermoLibrary = ThermoLibrary(name=name+'_edge') - for i,species in enumerate(edgeSpeciesList): - if species.thermo: - edgeThermoLibrary.loadEntry(index = i + 1, - label = species.label, - molecule = species.molecule[0].toAdjacencyList(), - thermo = species.thermo, - shortDesc = species.thermo.comment - ) - else: - logging.warning('Species {0} did not contain any thermo data and was omitted from the edge thermo library.'.format(str(species))) - + # load kinetics library entries kineticsLibrary = KineticsLibrary(name=name,autoGenerated=True) kineticsLibrary.entries = {} @@ -882,7 +858,6 @@ def makeSeedMech(self,firstTime=False): data = reaction.kinetics, ) - if 'rate rule' in reaction.kinetics.comment: entry.longDesc = reaction.kinetics.comment elif hasattr(reaction,'library') and reaction.library: @@ -892,11 +867,6 @@ def makeSeedMech(self,firstTime=False): kineticsLibrary.entries[i+1] = entry - # Mark as duplicates where there are mixed pressure dependent and non-pressure dependent duplicate kinetics - # Even though CHEMKIN does not require a duplicate flag, RMG needs it. - # Using flag markDuplicates = True - - # load kinetics library entries edgeKineticsLibrary = KineticsLibrary(name=name+'_edge',autoGenerated=True) edgeKineticsLibrary.entries = {} @@ -913,11 +883,6 @@ def makeSeedMech(self,firstTime=False): entry.longDesc = reaction.kinetics.comment edgeKineticsLibrary.entries[i+1] = entry - # Mark as duplicates where there are mixed pressure dependent and non-pressure dependent duplicate kinetics - # Even though CHEMKIN does not require a duplicate flag, RMG needs it. - # Using flag markDuplicates = True - - #save in database if self.saveSeedToDatabase: databaseDirectory = settings['database.directory'] @@ -925,7 +890,6 @@ def makeSeedMech(self,firstTime=False): os.makedirs(os.path.join(databaseDirectory, 'kinetics', 'libraries',name)) except: pass - thermoLibrary.save(os.path.join(databaseDirectory, 'thermo' ,'libraries', name + '.py')) kineticsLibrary.save(os.path.join(databaseDirectory, 'kinetics', 'libraries', name, 'reactions.py')) kineticsLibrary.saveDictionary(os.path.join(databaseDirectory, 'kinetics', 'libraries', name, 'dictionary.txt')) @@ -933,16 +897,13 @@ def makeSeedMech(self,firstTime=False): os.makedirs(os.path.join(databaseDirectory, 'kinetics', 'libraries',name+'_edge')) except: pass - edgeThermoLibrary.save(os.path.join(databaseDirectory, 'thermo' ,'libraries', name +'_edge'+'.py')) edgeKineticsLibrary.save(os.path.join(databaseDirectory, 'kinetics', 'libraries', name+'_edge', 'reactions.py')) edgeKineticsLibrary.saveDictionary(os.path.join(databaseDirectory, 'kinetics', 'libraries', name+'_edge', 'dictionary.txt')) #save in output directory - thermoLibrary.save(os.path.join(seedDir, name + '.py')) kineticsLibrary.save(os.path.join(seedDir, name, 'reactions.py')) kineticsLibrary.saveDictionary(os.path.join(seedDir, name, 'dictionary.txt')) - edgeThermoLibrary.save(os.path.join(seedDir, name + '_edge'+ '.py')) edgeKineticsLibrary.save(os.path.join(seedDir, name+'_edge', 'reactions.py')) edgeKineticsLibrary.saveDictionary(os.path.join(seedDir, name+'_edge', 'dictionary.txt')) From 7841dd1cd64c7cb2dbacfe106378f3ce27d4c184 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 27 Feb 2018 10:46:48 -0500 Subject: [PATCH 050/111] Create new error type for problems with the model core --- rmgpy/exceptions.py | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/rmgpy/exceptions.py b/rmgpy/exceptions.py index ee93662c2e..27df3cd937 100644 --- a/rmgpy/exceptions.py +++ b/rmgpy/exceptions.py @@ -268,6 +268,12 @@ class VF2Error(Exception): """ pass +class CoreError(Exception): + """ + An exception raised if there is a problem within the model core + """ + pass + ################## move classes that extend off previous exceptions here class InvalidMicrocanonicalRateError(NetworkError): From 973d8bf16a4da0b184f9c19bc2074d79517f41ad Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 27 Feb 2018 11:15:03 -0500 Subject: [PATCH 051/111] check_model function check_model checks for duplicate species and reactions in the core and edge, a CoreError is raised if there is a duplicate species in the core, but all of the other checks give warnings --- rmgpy/rmg/main.py | 39 ++++++++++++++++++++++++++++++++++++++- 1 file changed, 38 insertions(+), 1 deletion(-) diff --git a/rmgpy/rmg/main.py b/rmgpy/rmg/main.py index 2cf3e55b76..d47bc6cce4 100644 --- a/rmgpy/rmg/main.py +++ b/rmgpy/rmg/main.py @@ -72,6 +72,7 @@ from rmgpy.thermo.thermoengine import submit from rmgpy.tools.simulate import plot_sensitivity from cantera import ck2cti +from rmgpy.exceptions import CoreError ################################################################################ solvent = None @@ -793,7 +794,9 @@ def execute(self, **kwargs): self.generateCanteraFiles(os.path.join(self.outputDirectory, 'chemkin', 'chem_annotated.inp')) except EnvironmentError: logging.error('Could not generate Cantera files due to EnvironmentError. Check read\write privileges in output directory.') - + + self.check_model() + # Write output file logging.info('') logging.info('MODEL GENERATION COMPLETED') @@ -804,6 +807,40 @@ def execute(self, **kwargs): self.finish() + def check_model(self): + """ + Run checks on the RMG model + """ + #check that no two species in core or edge are isomorphic + for i,spc in enumerate(self.reactionModel.core.species): + for j in xrange(i): + spc2 = self.reactionModel.core.species[j] + if spc.isIsomorphic(spc2): + raise CoreError('Although the model has completed, species {0} is isomorphic to species {1} in the core. Please open an issue on GitHub with the following output: \n{2}\n{3}'.format(spc.label,spc2.label,spc.toAdjacencyList(),spc2.toAdjacencyList())) + + for i,spc in enumerate(self.reactionModel.edge.species): + for j in xrange(i): + spc2 = self.reactionModel.edge.species[j] + if spc.isIsomorphic(spc2): + logging.warning('species {0} is isomorphic to species {1} in the edge. Note this does not affect the generated model. If you would like to report this to help make RMG better please open a GitHub issue with the following output: \n{2}\n{3}'.format(spc.label,spc2.label,spc.toAdjacencyList(),spc2.toAdjacencyList())) + + for i,rxn1 in enumerate(self.reactionModel.core.reactions): + for j in xrange(i): + rxn2 = self.reactionModel.core.reactions[j] + if not(rxn1.duplicate and rxn2.duplicate) and rxn1.isIsomorphic(rxn2): + logging.warning('rxn {0} in the core has duplicate reactions that are unmarked these reactions may duplicate each other:'.format(str(rxn1))) + logging.warning('index: {0}, \n rxn: {1!r}'.format(i,rxn1)) + logging.warning('index: {0}, \n rxn: {1!r}'.format(j,rxn2)) + + for i,rxn1 in enumerate(self.reactionModel.edge.reactions): + for j in xrange(i): + rxn2 = self.reactionModel.edge.reactions[j] + if not(rxn1.duplicate and rxn2.duplicate) and rxn1.isIsomorphic(rxn2): + logging.warning('rxn {0} in the edge has duplicate reactions that are unmarked these reactions may duplicate each other:'.format(str(rxn1))) + logging.warning('index: {0}, \n rxn: {1!r}'.format(i,rxn1)) + logging.warning('index: {0}, \n rxn: {1!r}'.format(j,rxn2)) + + def makeSeedMech(self,firstTime=False): """ causes RMG to make a seed mechanism out of the current chem_annotated.inp and species_dictionary.txt From 0a26e5331ffaff2d9d0cf45cd2d30bf42413ecec Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Tue, 27 Feb 2018 11:49:13 -0500 Subject: [PATCH 052/111] fix mainTest to account for lack of seed thermo libraries --- rmgpy/rmg/mainTest.py | 10 +--------- 1 file changed, 1 insertion(+), 9 deletions(-) diff --git a/rmgpy/rmg/mainTest.py b/rmgpy/rmg/mainTest.py index b5b4980683..034dfce771 100644 --- a/rmgpy/rmg/mainTest.py +++ b/rmgpy/rmg/mainTest.py @@ -50,9 +50,7 @@ def setUpClass(cls): cls.outputDir = 'output' cls.databaseDirectory = settings['database.directory'] - cls.seedThermo = os.path.join(cls.databaseDirectory, 'thermo', 'libraries', 'testSeed.py') cls.seedKinetics = os.path.join(cls.databaseDirectory, 'kinetics', 'libraries', 'testSeed') - cls.seedThermoEdge = os.path.join(cls.databaseDirectory, 'thermo', 'libraries', 'testSeed_edge.py') cls.seedKineticsEdge = os.path.join(cls.databaseDirectory, 'kinetics', 'libraries', 'testSeed_edge') os.mkdir(os.path.join(cls.testDir, cls.outputDir)) @@ -73,9 +71,7 @@ def tearDownClass(cls): shutil.rmtree(os.path.join(cls.testDir, cls.outputDir)) # Delete the seed libraries created in database - os.remove(cls.seedThermo) shutil.rmtree(cls.seedKinetics) - os.remove(cls.seedThermoEdge) shutil.rmtree(cls.seedKineticsEdge) def testRMGExecute(self): @@ -95,7 +91,6 @@ def testRMGSeedMechanismCreation(self): seedDir = os.path.join(self.testDir, self.outputDir, 'seed') self.assertTrue(os.path.exists) - self.assertTrue(os.path.exists(os.path.join(seedDir, self.rmg.name + '.py'))) # thermo library made self.assertTrue(os.path.exists(os.path.join(seedDir, self.rmg.name))) # kinetics library folder made self.assertTrue(os.path.exists(os.path.join(seedDir, self.rmg.name, 'dictionary.txt'))) # dictionary file made @@ -108,7 +103,6 @@ def testRMGSeedEdgeMechanismCreation(self): name = self.rmg.name + '_edge' - self.assertTrue(os.path.exists(os.path.join(seedDir, name + '.py'))) # thermo library made self.assertTrue(os.path.exists(os.path.join(seedDir, name))) # kinetics library folder made self.assertTrue(os.path.exists(os.path.join(seedDir, name, 'dictionary.txt'))) # dictionary file made @@ -116,12 +110,10 @@ def testRMGSeedEdgeMechanismCreation(self): def testRMGSeedLibraryCreation(self): """Test that seed mechanisms are created in the correct database locations.""" - self.assertTrue(os.path.exists(self.seedThermo)) self.assertTrue(os.path.exists(self.seedKinetics)) def testRMGSeedEdgeLibraryCreation(self): """Test that edge seed mechanisms are created in the correct database locations.""" - self.assertTrue(os.path.exists(self.seedThermo)) self.assertTrue(os.path.exists(self.seedKinetics)) def testRMGSeedWorks(self): @@ -132,7 +124,7 @@ def testRMGSeedWorks(self): # Load the seed libraries into the database self.rmg.database.load( path=self.databaseDirectory, - thermoLibraries=['testSeed', 'testSeed_edge'], + thermoLibraries=[], reactionLibraries=['testSeed', 'testSeed_edge'], seedMechanisms=['testSeed', 'testSeed_edge'], kineticsFamilies='default', From 9e53289d7781af9f2acadb6bd74e24b13f6ff70e Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Fri, 2 Mar 2018 15:40:24 -0500 Subject: [PATCH 053/111] remove logging statement from getLibraryReactions --- rmgpy/data/kinetics/library.py | 1 - 1 file changed, 1 deletion(-) diff --git a/rmgpy/data/kinetics/library.py b/rmgpy/data/kinetics/library.py index a71395ecf6..284facf69a 100644 --- a/rmgpy/data/kinetics/library.py +++ b/rmgpy/data/kinetics/library.py @@ -152,7 +152,6 @@ def getLibraryReactions(self): c = entry._longDesc.split('\n') family_comments = [i for i in c if 'family: ' in i] familyname = family_comments[0].replace('family: ','') - logging.info(familyname) tstring = c[0] ind = tstring.find('rate rule') tstring = tstring[ind+9:] From 664ab43746d303bb60e890d01c73105eda9e38bd Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Fri, 2 Mar 2018 16:33:14 -0500 Subject: [PATCH 054/111] fix seed mech template parsing issue --- rmgpy/data/kinetics/library.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/rmgpy/data/kinetics/library.py b/rmgpy/data/kinetics/library.py index 284facf69a..24b8ba59b8 100644 --- a/rmgpy/data/kinetics/library.py +++ b/rmgpy/data/kinetics/library.py @@ -154,7 +154,7 @@ def getLibraryReactions(self): familyname = family_comments[0].replace('family: ','') tstring = c[0] ind = tstring.find('rate rule') - tstring = tstring[ind+9:] + tstring = tstring[ind+10:] tstrings = tstring.split(';') tstrings[0] = tstrings[0][1:] tstrings[-1] = tstrings[-1][:-1] From 29f4c932e9bcd2aa8109c2c35a7f1acb64ac3709 Mon Sep 17 00:00:00 2001 From: Zachary Buras Date: Sat, 3 Mar 2018 21:16:36 -0500 Subject: [PATCH 055/111] Suppressed "square root of a negative number" warning in Cantherm statmech.py where vibrational frequencies are calculated from Hessian. Otherwise this warning will appear for every species/transitionState that has a hindered/free rotor, which has been a source of confusion in the past. Also included reference to Gaussian whitepaper on obtaining HO frequencies from Hessian, which correlates line for line with the first half of the projectRotors function. --- rmgpy/cantherm/statmech.py | 11 +++++++++-- 1 file changed, 9 insertions(+), 2 deletions(-) diff --git a/rmgpy/cantherm/statmech.py b/rmgpy/cantherm/statmech.py index f559464651..39b347a9fd 100644 --- a/rmgpy/cantherm/statmech.py +++ b/rmgpy/cantherm/statmech.py @@ -731,6 +731,9 @@ def projectRotors(conformer, F, rotors, linear, TS): molecule `linear`, project out the nonvibrational modes from the force constant matrix and use this to determine the vibrational frequencies. The list of vibrational frequencies is returned in cm^-1. + + Refer to Gaussian whitepaper (http://gaussian.com/vib/) for procedure to calculate + harmonic oscillator vibrational frequencies using the force constant matrix. """ Nrotors = len(rotors) @@ -855,7 +858,9 @@ def projectRotors(conformer, F, rotors, linear, TS): logging.debug('Frequencies from internal Hessian') for i in range(3*Natoms-external): - logging.debug(numpy.sqrt(eig[i])/(2 * math.pi * constants.c * 100)) + with numpy.warnings.catch_warnings(): + numpy.warnings.filterwarnings('ignore', r'invalid value encountered in sqrt') + logging.debug(numpy.sqrt(eig[i])/(2 * math.pi * constants.c * 100)) # Now we can start thinking about projecting out the internal rotations Dint=numpy.zeros((3*Natoms,Nrotors), numpy.float64) @@ -934,7 +939,9 @@ def projectRotors(conformer, F, rotors, linear, TS): logging.debug('Frequencies from projected Hessian') for i in range(3*Natoms): - logging.debug(numpy.sqrt(eig[i])/(2 * math.pi * constants.c * 100)) + with numpy.warnings.catch_warnings(): + numpy.warnings.filterwarnings('ignore', r'invalid value encountered in sqrt') + logging.debug(numpy.sqrt(eig[i])/(2 * math.pi * constants.c * 100)) return numpy.sqrt(eig[-Nvib:]) / (2 * math.pi * constants.c * 100) From f5b7467a4fc35b81be1394cd76fd006c1ccb51d9 Mon Sep 17 00:00:00 2001 From: Zachary Buras Date: Sat, 3 Mar 2018 22:36:43 -0500 Subject: [PATCH 056/111] Added examples of hindered rotor scans with symmetry=1,2 and 3 to Cantherm documentation. --- documentation/source/users/cantherm/input.rst | 18 ++++++++++++++++++ .../source/users/cantherm/input_pdep.rst | 18 ++++++++++++++++++ .../users/cantherm/symmetry_1_example.png | Bin 0 -> 95177 bytes .../users/cantherm/symmetry_2_example.png | Bin 0 -> 91021 bytes .../users/cantherm/symmetry_3_example.png | Bin 0 -> 99229 bytes 5 files changed, 36 insertions(+) create mode 100644 documentation/source/users/cantherm/symmetry_1_example.png create mode 100644 documentation/source/users/cantherm/symmetry_2_example.png create mode 100644 documentation/source/users/cantherm/symmetry_3_example.png diff --git a/documentation/source/users/cantherm/input.rst b/documentation/source/users/cantherm/input.rst index 2a89a49fb1..563ca17f4e 100644 --- a/documentation/source/users/cantherm/input.rst +++ b/documentation/source/users/cantherm/input.rst @@ -267,6 +267,24 @@ As noted above, ``scanLog`` can either point to a ``GaussianLog``, ``QchemLog`` The ``Energy`` can be in units of ``kJ/mol``, ``J/mol``, ``cal/mol``, ``kcal/mol``, ``cm^-1`` or ``hartree``. +The ``symmetry`` parameter will usually equal either 1, 2 or 3. Below are examples of internal rotor scans with these commonly encountered symmetry numbers. First, ``symmetry = 3``: + +.. image:: symmetry_3_example.png + +Internal rotation of a methyl group is a common example of a hindered rotor with ``symmetry = 3``, such as the one above. As shown, all three minima (and maxima) have identical energies, hence ``symmetry = 3``. + +Similarly, if there are only two minima along the internal rotor scan, and both have identical energy, then ``symmetry = 2``, as in the example below: + +.. image:: symmetry_2_example.png + +If any of the energy minima in an internal rotor scan are not identical, then the rotor has no symmetry (``symmetry = 1``), as in the example below: + +.. image:: symmetry_1_example.png + +For the example above there are 3 local energy minima, 2 of which are identical to each other. However, the 3rd minima is different from the other 2, therefore this internal rotor has no symmetry. + +For practical purposes, when determining the symmetry number for a given hindered rotor simply check if the internal rotor scan looks like the ``symmetry = 2`` or ``3`` examples above. If it doesn’t, then most likely ``symmetry = 1``. + Each :class:`FreeRotor()` object requires the following parameters: ====================== ========================================================= diff --git a/documentation/source/users/cantherm/input_pdep.rst b/documentation/source/users/cantherm/input_pdep.rst index 4de54db04e..30069164db 100644 --- a/documentation/source/users/cantherm/input_pdep.rst +++ b/documentation/source/users/cantherm/input_pdep.rst @@ -314,6 +314,24 @@ As noted above, ``scanLog`` can either point to a ``GaussianLog``, ``QchemLog`` The ``Energy`` can be in units of ``kJ/mol``, ``J/mol``, ``cal/mol``, ``kcal/mol``, ``cm^-1`` or ``hartree``. +The ``symmetry`` parameter will usually equal either 1, 2 or 3. Below are examples of internal rotor scans with these commonly encountered symmetry numbers. First, ``symmetry = 3``: + +.. image:: symmetry_3_example.png + +Internal rotation of a methyl group is a common example of a hindered rotor with ``symmetry = 3``, such as the one above. As shown, all three minima (and maxima) have identical energies, hence ``symmetry = 3``. + +Similarly, if there are only two minima along the internal rotor scan, and both have identical energy, then ``symmetry = 2``, as in the example below: + +.. image:: symmetry_2_example.png + +If any of the energy minima in an internal rotor scan are not identical, then the rotor has no symmetry (``symmetry = 1``), as in the example below: + +.. image:: symmetry_1_example.png + +For the example above there are 3 local energy minima, 2 of which are identical to each other. However, the 3rd minima is different from the other 2, therefore this internal rotor has no symmetry. + +For practical purposes, when determining the symmetry number for a given hindered rotor simply check if the internal rotor scan looks like the ``symmetry = 2`` or ``3`` examples above. If it doesn’t, then most likely ``symmetry = 1``. + Each :class:`FreeRotor()` object requires the following parameters: ====================== ========================================================= diff --git a/documentation/source/users/cantherm/symmetry_1_example.png b/documentation/source/users/cantherm/symmetry_1_example.png new file mode 100644 index 0000000000000000000000000000000000000000..0d60afba7818a1751394cdbd7462e00f008877b0 GIT binary patch literal 95177 zcmeFZWl&b#8#f9FNJ=T8G*VL1odSY%2-4jt-Hm`CDc#*5-Ko;u4NA9k!&x^z{-4Kp z=FFU#^Y#6pg9!Uxd+oKZ>sMt1&|fA-*i9@1m7-ZuFuduj0THyMz9@v*MG12@l_a zLabKTm<9E154v0=vb=2vj@SWX$XnnP8=ae=oex^+fzBdyAtIs;d^tbVw41m#8&(&6 zvmJsO)VB{a$S^*k)EDCUNW_a~xT>nE#*rHjebSy+Wxxt^uj43U8{`;$rs9Bk_2O+C zGlPoE>$a}eAs=t($9w4GsSnzIbW=INlYD?eDC5LLLAjN{!+m#4{7upY4;Opm<;!0( zB7ymMOfL~Om|yNBMyabR!n1ye=#KODMkj)L#r(#M++Fn(m?}hTF%?@VC>%`4A84c0 z5ipYiP~yUZicZiw^ADXAzt6NDIAXc%H~HG3D}K)KL2W|H@IpnGQ~b8QK3=F@cWTz8 zU7DAN@IqHmL>LbFjhvjo$B!QoAaWKI(u+f~?fD!M5e5-VJ9k9d0bQn=O~W1jC1 z^l|gGPzwn{LBpa8{O_+{Ndh0&OX844|M#8y|N8<1>*t34pPvKY4MRdlcRB8`okk$` zf`a+qU(h6}e_c_aH52?YVbg&++rK{qz7i1VGWz>Ne&sgCRqN|Gz{0zq9!7GW)-4@&9g@e^jH^5y0em>o#5cKJzoRf@lJ(8O3~qV{B$9*BduJt%%78r2p1B0UKm=bnLbp0%pUI zIlED*a`&s#a3jxy?>Ghhtd^}*tU4WY1poKPS3^Et#Flg6_U0;EE>pDJVOJH8#W*~K zh@UT(P9@~8s{8G=7j5Rj`xt74oGEQt8AtGe9h*f-e_ygo!^`WXV`5%OJePd|ujbY1 zt_7Q%duH*6LZ#wJsYEuB6Lox)zXs721_t5rIpa(J*`lXa*hszt<;8Ys%St;k!{@`* zUWuZ{XK6OMl)IdmPFGtb^2#(g?5^}Ow0wT?wm^8b5g+#Nu}FDgx6kQkG|nNOFE}lu zKD*{U_=e>mboo6PXV%EQ6z}!PO|-Hm-fD#{$6rrk$r@S}0gXMVJ8~pjqBn)tb*Id# z=|rh+zxnDB_n_zP5mDXU?bY}7qwaEp-jzVIP!99NB{(n^O!vnOnsag5baD(NI$Kf#xVdVpc6j5XCOC4*A$&$E6^5U7g$jC8o!9X2_}rWZq{^H4 zPp9+@78;$WV-EiFNWAqirfT1l3F?GcQD}(jq3qymb|RS$zxPe|5!A@-rBN!%V=!3l zi9Y3=CD>+TB^qj&>jEXL}9Z8wYRu|6}zQ}wX zR?Tn5Za%eiS#Ju*8ls^^HqMUMPvwn9ZqTHf<_M2&jXP7^1)2g|o+2r_YW-v=n zq#mo?)TM<9=a+gQ=I9k+r8i$P(?;+iUmmf^d3@M35|AKudsLZnsUr3{RYz5e?$VVM z!|jAQQH=j9=H^-aEx$xos*Xyk`t7Fxf%CNjr?FPD^^MWou+MaA6Pmj;rHz<}1)ZOs z;k@&hG0BC~Jc9Y_xd!?}(fO6hqP~|*R{quT%<6N)ezV$M?ee2U!Q-8Z!AIs7Z4Zg2 zR_oKWT0BNFM1ouE=QKI!{03|-XX^~=9GZ3(TUyi#qKtT-vKSMCecf-%&2FBiQM}-B zWx=jUu4TV5RhGF+7*qNw*oo|h)Tld>Ttq$iI<;9LS6V((^wage>^C)!!*0sRR6-09 zbtzYu-OE(vQzQ1V(fqH=Vf^$nZ(m}3bQqq*E)u3rIHrr}I53Op;IiL(4!bW-nf!cr zwniqf-juwm;VR-aVLbZD_zyJOwLbB{dim~i07E;5uc~J)qrm=?&XG!_n9-doH;@=^ zUiZAc$W1mBD$L-2mjb@#n0VolJECL~BzbX> zgUJ|USdcu67kFZ<786A(8ACHA#X*lNIlB8Wq2IMk*>wz23b|v^p*A}ZO)Q!O$@WCk zP+p3Cj-=997+2tbcwu5K_Skg`j~BW=M0Aj8kZjXa*aC5^Z6iTW@!{}x%`(?|S~YPf zE@QigZDuL;|8O&;PYD#k8Iy!mS%)s0$vPeNv-e7|&+F&L3<)!FJrRkbkiy)W9mbFS zuJ+$*Bqjh2(@t7%lCYW&YWk_%&xa84PL5342Xv3mZgnWN-YDp6IvxA&Pwy)9#C7bhu2yC0G~@Xj+X? 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    + This documentation site if for the newer Python version of RMG called RMG-Py. + It is developed on GitHub as RMG-Py. +